Molecule SMILES: CCCC1NC1(C)C=O
Rotational constants A, B, C (GHz): 3.3648, 0.78592, 0.69965
Dipole moment mu (Debye): 2.2094
Isotropic polarizability alpha (Bohr^3): 85.61
HOMO energy (Hartree): -0.2537
LUMO energy (Hartree): -0.0322
HOMO-LUMO gap (Hartree): 0.2215
Electronic spatial extent r2 (Bohr^2): 1702.0208
Zero-point vibrational energy (Hartree): 0.191963
Internal energy at 0 K (Hartree): -404.35039
Internal energy at 298.15 K (Hartree): -404.339776
Enthalpy at 298.15 K (Hartree): -404.338831
Free energy at 298.15 K (Hartree): -404.386719
Heat capacity at 298.15 K (cal/mol K): 37.707
Atomization energy at 0 K (kcal/mol): -2052.580056473
Atomization energy at 298.15 K (kcal/mol): -2065.472228878
Atomization enthalpy at 298.15 K (kcal/mol): -2077.919497402
Atomization free energy at 298.15 K (kcal/mol): -1905.7573831801