Molecule SMILES: O=CC12CC(O1)C21CN1
Rotational constants A, B, C (GHz): 2.24031, 1.84386, 1.32247
Dipole moment mu (Debye): 0.9374
Isotropic polarizability alpha (Bohr^3): 70.12
HOMO energy (Hartree): -0.2536
LUMO energy (Hartree): -0.0512
HOMO-LUMO gap (Hartree): 0.2024
Electronic spatial extent r2 (Bohr^2): 989.0435
Zero-point vibrational energy (Hartree): 0.12277
Internal energy at 0 K (Hartree): -437.778677
Internal energy at 298.15 K (Hartree): -437.770839
Enthalpy at 298.15 K (Hartree): -437.769895
Free energy at 298.15 K (Hartree): -437.81146
Heat capacity at 298.15 K (cal/mol K): 29.261
Atomization energy at 0 K (kcal/mol): -1558.1770105351
Atomization energy at 298.15 K (kcal/mol): -1567.479203951
Atomization enthalpy at 298.15 K (kcal/mol): -1576.369123954
Atomization free energy at 298.15 K (kcal/mol): -1448.9860519721