Molecule SMILES: CC1NC(=O)C1OC=O
Rotational constants A, B, C (GHz): 2.43631, 1.29697, 0.92482
Dipole moment mu (Debye): 5.3963
Isotropic polarizability alpha (Bohr^3): 67.39
HOMO energy (Hartree): -0.2623
LUMO energy (Hartree): -0.0032
HOMO-LUMO gap (Hartree): 0.2591
Electronic spatial extent r2 (Bohr^2): 1230.8846
Zero-point vibrational energy (Hartree): 0.122646
Internal energy at 0 K (Hartree): -475.061259
Internal energy at 298.15 K (Hartree): -475.052181
Enthalpy at 298.15 K (Hartree): -475.051237
Free energy at 298.15 K (Hartree): -475.096111
Heat capacity at 298.15 K (cal/mol K): 31.407
Atomization energy at 0 K (kcal/mol): -1598.8239060101
Atomization energy at 298.15 K (kcal/mol): -1607.347360757
Atomization enthalpy at 298.15 K (kcal/mol): -1616.23728076
Atomization free energy at 298.15 K (kcal/mol): -1490.675239896