Molecule SMILES: CC1(CN1CC=O)C=O
Rotational constants A, B, C (GHz): 4.31485, 0.7628, 0.733
Dipole moment mu (Debye): 1.1348
Isotropic polarizability alpha (Bohr^3): 75.04
HOMO energy (Hartree): -0.2524
LUMO energy (Hartree): -0.0368
HOMO-LUMO gap (Hartree): 0.2156
Electronic spatial extent r2 (Bohr^2): 1540.2987
Zero-point vibrational energy (Hartree): 0.143379
Internal energy at 0 K (Hartree): -439.07073
Internal energy at 298.15 K (Hartree): -439.060859
Enthalpy at 298.15 K (Hartree): -439.059915
Free energy at 298.15 K (Hartree): -439.106592
Heat capacity at 298.15 K (cal/mol K): 34.233
Atomization energy at 0 K (kcal/mol): -1741.1002765981
Atomization energy at 298.15 K (kcal/mol): -1750.903849705
Atomization enthalpy at 298.15 K (kcal/mol): -1760.979761718
Atomization free energy at 298.15 K (kcal/mol): -1620.470456474