Molecule SMILES: CC12CC(O)(C=O)C1N2
Rotational constants A, B, C (GHz): 2.77804, 1.40698, 1.14796
Dipole moment mu (Debye): 2.9794
Isotropic polarizability alpha (Bohr^3): 72.54
HOMO energy (Hartree): -0.2512
LUMO energy (Hartree): -0.0376
HOMO-LUMO gap (Hartree): 0.2136
Electronic spatial extent r2 (Bohr^2): 1112.3767
Zero-point vibrational energy (Hartree): 0.145368
Internal energy at 0 K (Hartree): -439.05278
Internal energy at 298.15 K (Hartree): -439.043893
Enthalpy at 298.15 K (Hartree): -439.042948
Free energy at 298.15 K (Hartree): -439.08591
Heat capacity at 298.15 K (cal/mol K): 33.63
Atomization energy at 0 K (kcal/mol): -1729.8364900481
Atomization energy at 298.15 K (kcal/mol): -1740.2575320111
Atomization enthalpy at 298.15 K (kcal/mol): -1750.3328165151
Atomization free energy at 298.15 K (kcal/mol): -1607.492315336