Molecule SMILES: O=C1CCC2(CN2)C1=O
Rotational constants A, B, C (GHz): 2.88913, 1.51411, 1.09669
Dipole moment mu (Debye): 5.5767
Isotropic polarizability alpha (Bohr^3): 70.17
HOMO energy (Hartree): -0.2313
LUMO energy (Hartree): -0.0925
HOMO-LUMO gap (Hartree): 0.1388
Electronic spatial extent r2 (Bohr^2): 1075.1353
Zero-point vibrational energy (Hartree): 0.124354
Internal energy at 0 K (Hartree): -437.890038
Internal energy at 298.15 K (Hartree): -437.882173
Enthalpy at 298.15 K (Hartree): -437.881229
Free energy at 298.15 K (Hartree): -437.922907
Heat capacity at 298.15 K (cal/mol K): 29.389
Atomization energy at 0 K (kcal/mol): -1628.0570402841
Atomization energy at 298.15 K (kcal/mol): -1637.3422909571
Atomization enthalpy at 298.15 K (kcal/mol): -1646.23221096
Atomization free energy at 298.15 K (kcal/mol): -1518.9200474951