Molecule SMILES: CC1(O)C(NC1=O)C=O
Rotational constants A, B, C (GHz): 2.35055, 1.47335, 1.21104
Dipole moment mu (Debye): 3.0582
Isotropic polarizability alpha (Bohr^3): 65.95
HOMO energy (Hartree): -0.2563
LUMO energy (Hartree): -0.0363
HOMO-LUMO gap (Hartree): 0.22
Electronic spatial extent r2 (Bohr^2): 1072.906
Zero-point vibrational energy (Hartree): 0.121306
Internal energy at 0 K (Hartree): -475.047672
Internal energy at 298.15 K (Hartree): -475.038307
Enthalpy at 298.15 K (Hartree): -475.037362
Free energy at 298.15 K (Hartree): -475.082001
Heat capacity at 298.15 K (cal/mol K): 33.094
Atomization energy at 0 K (kcal/mol): -1590.297941227
Atomization energy at 298.15 K (kcal/mol): -1598.641300891
Atomization enthalpy at 298.15 K (kcal/mol): -1607.530593385
Atomization free energy at 298.15 K (kcal/mol): -1481.821087906