Molecule SMILES: CCC1(CO)NC1C=O
Rotational constants A, B, C (GHz): 2.5918, 1.02903, 0.84828
Dipole moment mu (Debye): 3.0979
Isotropic polarizability alpha (Bohr^3): 77.19
HOMO energy (Hartree): -0.2481
LUMO energy (Hartree): -0.0304
HOMO-LUMO gap (Hartree): 0.2178
Electronic spatial extent r2 (Bohr^2): 1405.8701
Zero-point vibrational energy (Hartree): 0.168822
Internal energy at 0 K (Hartree): -440.26348
Internal energy at 298.15 K (Hartree): -440.253396
Enthalpy at 298.15 K (Hartree): -440.252451
Free energy at 298.15 K (Hartree): -440.298965
Heat capacity at 298.15 K (cal/mol K): 36.305
Atomization energy at 0 K (kcal/mol): -1861.7100164341
Atomization energy at 298.15 K (kcal/mol): -1873.157035612
Atomization enthalpy at 298.15 K (kcal/mol): -1884.4183121261
Atomization free energy at 298.15 K (kcal/mol): -1727.4726636451