Molecule SMILES: OC1C(NCC1=O)C=O
Rotational constants A, B, C (GHz): 2.9044, 1.31117, 0.96765
Dipole moment mu (Debye): 0.6404
Isotropic polarizability alpha (Bohr^3): 66.27
HOMO energy (Hartree): -0.242
LUMO energy (Hartree): -0.0451
HOMO-LUMO gap (Hartree): 0.197
Electronic spatial extent r2 (Bohr^2): 1156.9289
Zero-point vibrational energy (Hartree): 0.123391
Internal energy at 0 K (Hartree): -475.038492
Internal energy at 298.15 K (Hartree): -475.030046
Enthalpy at 298.15 K (Hartree): -475.029102
Free energy at 298.15 K (Hartree): -475.072036
Heat capacity at 298.15 K (cal/mol K): 30.664
Atomization energy at 0 K (kcal/mol): -1584.5374086071
Atomization energy at 298.15 K (kcal/mol): -1593.4574490421
Atomization enthalpy at 298.15 K (kcal/mol): -1602.3473690451
Atomization free energy at 298.15 K (kcal/mol): -1475.5679607211