Molecule SMILES: CCC1(CN1)C(O)C=O
Rotational constants A, B, C (GHz): 2.501, 1.23309, 0.98427
Dipole moment mu (Debye): 2.5927
Isotropic polarizability alpha (Bohr^3): 75.35
HOMO energy (Hartree): -0.2523
LUMO energy (Hartree): -0.0341
HOMO-LUMO gap (Hartree): 0.2182
Electronic spatial extent r2 (Bohr^2): 1270.1071
Zero-point vibrational energy (Hartree): 0.168974
Internal energy at 0 K (Hartree): -440.266978
Internal energy at 298.15 K (Hartree): -440.257213
Enthalpy at 298.15 K (Hartree): -440.256269
Free energy at 298.15 K (Hartree): -440.302104
Heat capacity at 298.15 K (cal/mol K): 35.769
Atomization energy at 0 K (kcal/mol): -1863.905042916
Atomization energy at 298.15 K (kcal/mol): -1875.552237465
Atomization enthalpy at 298.15 K (kcal/mol): -1886.814141488
Atomization free energy at 298.15 K (kcal/mol): -1729.442414396