Molecule SMILES: CN1CC(=O)C1(C)C=O
Rotational constants A, B, C (GHz): 2.00559, 1.56118, 1.4124
Dipole moment mu (Debye): 2.0687
Isotropic polarizability alpha (Bohr^3): 74.11
HOMO energy (Hartree): -0.2232
LUMO energy (Hartree): -0.055
HOMO-LUMO gap (Hartree): 0.1682
Electronic spatial extent r2 (Bohr^2): 1069.1522
Zero-point vibrational energy (Hartree): 0.143663
Internal energy at 0 K (Hartree): -439.082978
Internal energy at 298.15 K (Hartree): -439.073256
Enthalpy at 298.15 K (Hartree): -439.072312
Free energy at 298.15 K (Hartree): -439.117454
Heat capacity at 298.15 K (cal/mol K): 34.46
Atomization energy at 0 K (kcal/mol): -1748.7860068301
Atomization energy at 298.15 K (kcal/mol): -1758.683078778
Atomization enthalpy at 298.15 K (kcal/mol): -1768.758990791
Atomization free energy at 298.15 K (kcal/mol): -1627.286459232