Molecule SMILES: CC12OC1C1NC(=O)C21
Rotational constants A, B, C (GHz): 3.05257, 1.59161, 1.32411
Dipole moment mu (Debye): 4.4192
Isotropic polarizability alpha (Bohr^3): 68.42
HOMO energy (Hartree): -0.2423
LUMO energy (Hartree): 0.0207
HOMO-LUMO gap (Hartree): 0.263
Electronic spatial extent r2 (Bohr^2): 982.9189
Zero-point vibrational energy (Hartree): 0.123918
Internal energy at 0 K (Hartree): -437.857526
Internal energy at 298.15 K (Hartree): -437.850071
Enthalpy at 298.15 K (Hartree): -437.849127
Free energy at 298.15 K (Hartree): -437.889262
Heat capacity at 298.15 K (cal/mol K): 29.043
Atomization energy at 0 K (kcal/mol): -1607.6554676761
Atomization energy at 298.15 K (kcal/mol): -1617.1979970391
Atomization enthalpy at 298.15 K (kcal/mol): -1626.087917042
Atomization free energy at 298.15 K (kcal/mol): -1497.80750719