Molecule SMILES: CC12CC(O)C1NC2=O
Rotational constants A, B, C (GHz): 2.45494, 1.57682, 1.24778
Dipole moment mu (Debye): 4.0458
Isotropic polarizability alpha (Bohr^3): 72.16
HOMO energy (Hartree): -0.2379
LUMO energy (Hartree): 0.0308
HOMO-LUMO gap (Hartree): 0.2687
Electronic spatial extent r2 (Bohr^2): 1062.0179
Zero-point vibrational energy (Hartree): 0.147326
Internal energy at 0 K (Hartree): -439.093348
Internal energy at 298.15 K (Hartree): -439.084743
Enthalpy at 298.15 K (Hartree): -439.083799
Free energy at 298.15 K (Hartree): -439.126417
Heat capacity at 298.15 K (cal/mol K): 32.559
Atomization energy at 0 K (kcal/mol): -1755.2932751601
Atomization energy at 298.15 K (kcal/mol): -1765.891274661
Atomization enthalpy at 298.15 K (kcal/mol): -1775.967186674
Atomization free energy at 298.15 K (kcal/mol): -1632.910822399