Molecule SMILES: CC12CC(=O)C(N1)C2O
Rotational constants A, B, C (GHz): 2.79535, 1.51418, 1.20874
Dipole moment mu (Debye): 2.5339
Isotropic polarizability alpha (Bohr^3): 72.17
HOMO energy (Hartree): -0.2314
LUMO energy (Hartree): -0.0208
HOMO-LUMO gap (Hartree): 0.2106
Electronic spatial extent r2 (Bohr^2): 1056.1632
Zero-point vibrational energy (Hartree): 0.148141
Internal energy at 0 K (Hartree): -439.080224
Internal energy at 298.15 K (Hartree): -439.072309
Enthalpy at 298.15 K (Hartree): -439.071365
Free energy at 298.15 K (Hartree): -439.112267
Heat capacity at 298.15 K (cal/mol K): 31.46
Atomization energy at 0 K (kcal/mol): -1747.0578470441
Atomization energy at 298.15 K (kcal/mol): -1758.088827755
Atomization enthalpy at 298.15 K (kcal/mol): -1768.1647397681
Atomization free energy at 298.15 K (kcal/mol): -1624.031570049