Molecule SMILES: CC12CC(C1)N2CC=O
Rotational constants A, B, C (GHz): 3.11219, 1.12809, 0.98617
Dipole moment mu (Debye): 2.9672
Isotropic polarizability alpha (Bohr^3): 80.86
HOMO energy (Hartree): -0.2281
LUMO energy (Hartree): -0.0206
HOMO-LUMO gap (Hartree): 0.2076
Electronic spatial extent r2 (Bohr^2): 1262.9738
Zero-point vibrational energy (Hartree): 0.168976
Internal energy at 0 K (Hartree): -403.083755
Internal energy at 298.15 K (Hartree): -403.074863
Enthalpy at 298.15 K (Hartree): -403.073919
Free energy at 298.15 K (Hartree): -403.118022
Heat capacity at 298.15 K (cal/mol K): 33.355
Atomization energy at 0 K (kcal/mol): -1885.606814172
Atomization energy at 298.15 K (kcal/mol): -1897.8024515871
Atomization enthalpy at 298.15 K (kcal/mol): -1909.06435561
Atomization free energy at 298.15 K (kcal/mol): -1750.8611790931