Molecule SMILES: CCC(O)C1NC1C=O
Rotational constants A, B, C (GHz): 3.14179, 0.89288, 0.75739
Dipole moment mu (Debye): 4.3499
Isotropic polarizability alpha (Bohr^3): 77.35
HOMO energy (Hartree): -0.2463
LUMO energy (Hartree): -0.0216
HOMO-LUMO gap (Hartree): 0.2246
Electronic spatial extent r2 (Bohr^2): 1533.4771
Zero-point vibrational energy (Hartree): 0.168469
Internal energy at 0 K (Hartree): -440.265147
Internal energy at 298.15 K (Hartree): -440.254928
Enthalpy at 298.15 K (Hartree): -440.253984
Free energy at 298.15 K (Hartree): -440.301316
Heat capacity at 298.15 K (cal/mol K): 36.345
Atomization energy at 0 K (kcal/mol): -1862.7560739371
Atomization energy at 298.15 K (kcal/mol): -1874.1183794
Atomization enthalpy at 298.15 K (kcal/mol): -1885.380283423
Atomization free energy at 298.15 K (kcal/mol): -1728.947937304