Molecule SMILES: OC(C=O)C1CNC1=O
Rotational constants A, B, C (GHz): 2.89357, 1.20018, 0.88633
Dipole moment mu (Debye): 3.3602
Isotropic polarizability alpha (Bohr^3): 66.2
HOMO energy (Hartree): -0.2597
LUMO energy (Hartree): -0.0408
HOMO-LUMO gap (Hartree): 0.219
Electronic spatial extent r2 (Bohr^2): 1236.5272
Zero-point vibrational energy (Hartree): 0.123139
Internal energy at 0 K (Hartree): -475.046308
Internal energy at 298.15 K (Hartree): -475.03755
Enthalpy at 298.15 K (Hartree): -475.036606
Free energy at 298.15 K (Hartree): -475.080502
Heat capacity at 298.15 K (cal/mol K): 31.146
Atomization energy at 0 K (kcal/mol): -1589.4420189511
Atomization energy at 298.15 K (kcal/mol): -1598.166276578
Atomization enthalpy at 298.15 K (kcal/mol): -1607.056196581
Atomization free energy at 298.15 K (kcal/mol): -1480.8804519151