Molecule SMILES: CCC(=O)C1NC1C=O
Rotational constants A, B, C (GHz): 3.21075, 0.92915, 0.80198
Dipole moment mu (Debye): 5.0363
Isotropic polarizability alpha (Bohr^3): 75.06
HOMO energy (Hartree): -0.2442
LUMO energy (Hartree): -0.0432
HOMO-LUMO gap (Hartree): 0.201
Electronic spatial extent r2 (Bohr^2): 1462.0758
Zero-point vibrational energy (Hartree): 0.144882
Internal energy at 0 K (Hartree): -439.084432
Internal energy at 298.15 K (Hartree): -439.074708
Enthalpy at 298.15 K (Hartree): -439.073764
Free energy at 298.15 K (Hartree): -439.121106
Heat capacity at 298.15 K (cal/mol K): 33.738
Atomization energy at 0 K (kcal/mol): -1749.698404916
Atomization energy at 298.15 K (kcal/mol): -1759.594221846
Atomization enthalpy at 298.15 K (kcal/mol): -1769.670133859
Atomization free energy at 298.15 K (kcal/mol): -1629.5781221