Molecule SMILES: CC12CC1(O)C1CC1C2
Rotational constants A, B, C (GHz): 2.39566, 1.76696, 1.38786
Dipole moment mu (Debye): 1.286
Isotropic polarizability alpha (Bohr^3): 81.41
HOMO energy (Hartree): -0.2452
LUMO energy (Hartree): 0.0799
HOMO-LUMO gap (Hartree): 0.3251
Electronic spatial extent r2 (Bohr^2): 1040.9273
Zero-point vibrational energy (Hartree): 0.182909
Internal energy at 0 K (Hartree): -387.081332
Internal energy at 298.15 K (Hartree): -387.072914
Enthalpy at 298.15 K (Hartree): -387.07197
Free energy at 298.15 K (Hartree): -387.113542
Heat capacity at 298.15 K (cal/mol K): 34.142
Atomization energy at 0 K (kcal/mol): -2032.690531209
Atomization energy at 298.15 K (kcal/mol): -2046.0727881431
Atomization enthalpy at 298.15 K (kcal/mol): -2057.927688171
Atomization free energy at 298.15 K (kcal/mol): -1890.27673615