Molecule SMILES: CC12CC3C(C1)C3CO2
Rotational constants A, B, C (GHz): 2.76309, 1.82715, 1.5705
Dipole moment mu (Debye): 1.3807
Isotropic polarizability alpha (Bohr^3): 80.65
HOMO energy (Hartree): -0.2281
LUMO energy (Hartree): 0.0815
HOMO-LUMO gap (Hartree): 0.3096
Electronic spatial extent r2 (Bohr^2): 966.8198
Zero-point vibrational energy (Hartree): 0.185343
Internal energy at 0 K (Hartree): -387.108109
Internal energy at 298.15 K (Hartree): -387.10073
Enthalpy at 298.15 K (Hartree): -387.099786
Free energy at 298.15 K (Hartree): -387.139367
Heat capacity at 298.15 K (cal/mol K): 30.862
Atomization energy at 0 K (kcal/mol): -2049.4933397021
Atomization energy at 298.15 K (kcal/mol): -2063.5275784871
Atomization enthalpy at 298.15 K (kcal/mol): -2075.382478515
Atomization free energy at 298.15 K (kcal/mol): -1906.4821560751