Molecule SMILES: CC12OC3C1NC(=O)C23
Rotational constants A, B, C (GHz): 3.09652, 1.55646, 1.39984
Dipole moment mu (Debye): 2.7095
Isotropic polarizability alpha (Bohr^3): 68.41
HOMO energy (Hartree): -0.2356
LUMO energy (Hartree): 0.0034
HOMO-LUMO gap (Hartree): 0.2389
Electronic spatial extent r2 (Bohr^2): 959.1817
Zero-point vibrational energy (Hartree): 0.12442
Internal energy at 0 K (Hartree): -437.856612
Internal energy at 298.15 K (Hartree): -437.849406
Enthalpy at 298.15 K (Hartree): -437.848461
Free energy at 298.15 K (Hartree): -437.887994
Heat capacity at 298.15 K (cal/mol K): 28.651
Atomization energy at 0 K (kcal/mol): -1607.08192445
Atomization energy at 298.15 K (kcal/mol): -1616.7807035541
Atomization enthalpy at 298.15 K (kcal/mol): -1625.669996048
Atomization free energy at 298.15 K (kcal/mol): -1497.011825778