Molecule SMILES: CC1OC(=O)C1NC=O
Rotational constants A, B, C (GHz): 2.48279, 1.23127, 0.9422
Dipole moment mu (Debye): 3.0877
Isotropic polarizability alpha (Bohr^3): 66.81
HOMO energy (Hartree): -0.2733
LUMO energy (Hartree): -0.0073
HOMO-LUMO gap (Hartree): 0.266
Electronic spatial extent r2 (Bohr^2): 1231.101
Zero-point vibrational energy (Hartree): 0.123456
Internal energy at 0 K (Hartree): -475.074928
Internal energy at 298.15 K (Hartree): -475.066065
Enthalpy at 298.15 K (Hartree): -475.065121
Free energy at 298.15 K (Hartree): -475.109947
Heat capacity at 298.15 K (cal/mol K): 30.946
Atomization energy at 0 K (kcal/mol): -1607.4013265311
Atomization energy at 298.15 K (kcal/mol): -1616.059695713
Atomization enthalpy at 298.15 K (kcal/mol): -1624.949615716
Atomization free energy at 298.15 K (kcal/mol): -1499.35745442