Molecule SMILES: CCC1CN1C(C)C=O
Rotational constants A, B, C (GHz): 2.7304, 0.96878, 0.82103
Dipole moment mu (Debye): 2.8039
Isotropic polarizability alpha (Bohr^3): 83.98
HOMO energy (Hartree): -0.2376
LUMO energy (Hartree): -0.022
HOMO-LUMO gap (Hartree): 0.2156
Electronic spatial extent r2 (Bohr^2): 1492.1521
Zero-point vibrational energy (Hartree): 0.191177
Internal energy at 0 K (Hartree): -404.329414
Internal energy at 298.15 K (Hartree): -404.318869
Enthalpy at 298.15 K (Hartree): -404.317925
Free energy at 298.15 K (Hartree): -404.365871
Heat capacity at 298.15 K (cal/mol K): 37.661
Atomization energy at 0 K (kcal/mol): -2039.417427689
Atomization energy at 298.15 K (kcal/mol): -2052.3528982151
Atomization enthalpy at 298.15 K (kcal/mol): -2064.800794248
Atomization free energy at 298.15 K (kcal/mol): -1892.6750755481