Molecule SMILES: OC1CC(=O)CNC1=O
Rotational constants A, B, C (GHz): 2.90407, 1.37164, 0.97136
Dipole moment mu (Debye): 2.7646
Isotropic polarizability alpha (Bohr^3): 65.3
HOMO energy (Hartree): -0.257
LUMO energy (Hartree): -0.0378
HOMO-LUMO gap (Hartree): 0.2192
Electronic spatial extent r2 (Bohr^2): 1141.2137
Zero-point vibrational energy (Hartree): 0.124796
Internal energy at 0 K (Hartree): -475.081475
Internal energy at 298.15 K (Hartree): -475.073365
Enthalpy at 298.15 K (Hartree): -475.072421
Free energy at 298.15 K (Hartree): -475.114746
Heat capacity at 298.15 K (cal/mol K): 30.3
Atomization energy at 0 K (kcal/mol): -1611.5096279541
Atomization energy at 298.15 K (kcal/mol): -1620.6405114131
Atomization enthalpy at 298.15 K (kcal/mol): -1629.5304314161
Atomization free energy at 298.15 K (kcal/mol): -1502.368870111