Molecule SMILES: COC(=O)C1NC1C=O
Rotational constants A, B, C (GHz): 2.49929, 1.15077, 0.94802
Dipole moment mu (Debye): 2.1505
Isotropic polarizability alpha (Bohr^3): 67.61
HOMO energy (Hartree): -0.2559
LUMO energy (Hartree): -0.0395
HOMO-LUMO gap (Hartree): 0.2163
Electronic spatial extent r2 (Bohr^2): 1265.2139
Zero-point vibrational energy (Hartree): 0.12229
Internal energy at 0 K (Hartree): -475.026894
Internal energy at 298.15 K (Hartree): -475.017587
Enthalpy at 298.15 K (Hartree): -475.016643
Free energy at 298.15 K (Hartree): -475.062589
Heat capacity at 298.15 K (cal/mol K): 31.591
Atomization energy at 0 K (kcal/mol): -1577.2595592251
Atomization energy at 298.15 K (kcal/mol): -1585.639314411
Atomization enthalpy at 298.15 K (kcal/mol): -1594.529234414
Atomization free energy at 298.15 K (kcal/mol): -1469.639883198