Molecule SMILES: CC1CN2C1C(O)C2=O
Rotational constants A, B, C (GHz): 2.37366, 1.50446, 1.19012
Dipole moment mu (Debye): 3.1157
Isotropic polarizability alpha (Bohr^3): 72.13
HOMO energy (Hartree): -0.2317
LUMO energy (Hartree): -0.0141
HOMO-LUMO gap (Hartree): 0.2176
Electronic spatial extent r2 (Bohr^2): 1104.3774
Zero-point vibrational energy (Hartree): 0.147192
Internal energy at 0 K (Hartree): -439.064851
Internal energy at 298.15 K (Hartree): -439.056247
Enthalpy at 298.15 K (Hartree): -439.055303
Free energy at 298.15 K (Hartree): -439.098359
Heat capacity at 298.15 K (cal/mol K): 31.823
Atomization energy at 0 K (kcal/mol): -1737.411151187
Atomization energy at 298.15 K (kcal/mol): -1748.009778197
Atomization enthalpy at 298.15 K (kcal/mol): -1758.08569021
Atomization free energy at 298.15 K (kcal/mol): -1615.3041748771