Molecule SMILES: CC(=O)C1NC1C=O
Rotational constants A, B, C (GHz): 3.66144, 1.40313, 1.18342
Dipole moment mu (Debye): 5.0902
Isotropic polarizability alpha (Bohr^3): 63.87
HOMO energy (Hartree): -0.2451
LUMO energy (Hartree): -0.0455
HOMO-LUMO gap (Hartree): 0.1996
Electronic spatial extent r2 (Bohr^2): 1026.1487
Zero-point vibrational energy (Hartree): 0.116363
Internal energy at 0 K (Hartree): -399.794802
Internal energy at 298.15 K (Hartree): -399.78639
Enthalpy at 298.15 K (Hartree): -399.785446
Free energy at 298.15 K (Hartree): -399.829552
Heat capacity at 298.15 K (cal/mol K): 28.882
Atomization energy at 0 K (kcal/mol): -1472.143644108
Atomization energy at 298.15 K (kcal/mol): -1480.196467105
Atomization enthalpy at 298.15 K (kcal/mol): -1488.494018612
Atomization free energy at 298.15 K (kcal/mol): -1373.314114153