Molecule SMILES: CN1CC2(O)CC2C1=O
Rotational constants A, B, C (GHz): 2.93386, 1.41602, 1.10681
Dipole moment mu (Debye): 4.3585
Isotropic polarizability alpha (Bohr^3): 73.18
HOMO energy (Hartree): -0.2354
LUMO energy (Hartree): 0.0266
HOMO-LUMO gap (Hartree): 0.2621
Electronic spatial extent r2 (Bohr^2): 1118.4066
Zero-point vibrational energy (Hartree): 0.147822
Internal energy at 0 K (Hartree): -439.112914
Internal energy at 298.15 K (Hartree): -439.104376
Enthalpy at 298.15 K (Hartree): -439.103431
Free energy at 298.15 K (Hartree): -439.145806
Heat capacity at 298.15 K (cal/mol K): 32.199
Atomization energy at 0 K (kcal/mol): -1767.571116254
Atomization energy at 298.15 K (kcal/mol): -1778.211158858
Atomization enthalpy at 298.15 K (kcal/mol): -1788.286443362
Atomization free energy at 298.15 K (kcal/mol): -1645.0775944