Molecule SMILES: CC1CC2CC(C)C12O
Rotational constants A, B, C (GHz): 1.85467, 1.57894, 1.44763
Dipole moment mu (Debye): 1.2676
Isotropic polarizability alpha (Bohr^3): 84.74
HOMO energy (Hartree): -0.2408
LUMO energy (Hartree): 0.0708
HOMO-LUMO gap (Hartree): 0.3115
Electronic spatial extent r2 (Bohr^2): 1144.7969
Zero-point vibrational energy (Hartree): 0.204725
Internal energy at 0 K (Hartree): -388.268702
Internal energy at 298.15 K (Hartree): -388.259044
Enthalpy at 298.15 K (Hartree): -388.2581
Free energy at 298.15 K (Hartree): -388.302909
Heat capacity at 298.15 K (cal/mol K): 37.294
Atomization energy at 0 K (kcal/mol): -2149.9242726251
Atomization energy at 298.15 K (kcal/mol): -2164.3055238871
Atomization enthalpy at 298.15 K (kcal/mol): -2177.346415925
Atomization free energy at 298.15 K (kcal/mol): -1995.3926512671