Molecule SMILES: O=CN1CC2(CN2)C1=O
Rotational constants A, B, C (GHz): 3.91615, 1.13592, 0.94644
Dipole moment mu (Debye): 6.7196
Isotropic polarizability alpha (Bohr^3): 70.48
HOMO energy (Hartree): -0.2551
LUMO energy (Hartree): -0.0443
HOMO-LUMO gap (Hartree): 0.2107
Electronic spatial extent r2 (Bohr^2): 1193.4684
Zero-point vibrational energy (Hartree): 0.112346
Internal energy at 0 K (Hartree): -453.945871
Internal energy at 298.15 K (Hartree): -453.937762
Enthalpy at 298.15 K (Hartree): -453.936817
Free energy at 298.15 K (Hartree): -453.979125
Heat capacity at 298.15 K (cal/mol K): 28.837
Atomization energy at 0 K (kcal/mol): -1514.4885789371
Atomization energy at 298.15 K (kcal/mol): -1522.731537161
Atomization enthalpy at 298.15 K (kcal/mol): -1531.02783365
Atomization free energy at 298.15 K (kcal/mol): -1411.97055108