Molecule SMILES: CC1(C)C(O)CC11CC1
Rotational constants A, B, C (GHz): 2.36034, 1.40265, 1.20184
Dipole moment mu (Debye): 1.2787
Isotropic polarizability alpha (Bohr^3): 85.59
HOMO energy (Hartree): -0.2484
LUMO energy (Hartree): 0.0748
HOMO-LUMO gap (Hartree): 0.3231
Electronic spatial extent r2 (Bohr^2): 1189.8823
Zero-point vibrational energy (Hartree): 0.203786
Internal energy at 0 K (Hartree): -388.271307
Internal energy at 298.15 K (Hartree): -388.261401
Enthalpy at 298.15 K (Hartree): -388.260457
Free energy at 298.15 K (Hartree): -388.305208
Heat capacity at 298.15 K (cal/mol K): 38.591
Atomization energy at 0 K (kcal/mol): -2151.55893357
Atomization energy at 298.15 K (kcal/mol): -2165.7845626
Atomization enthalpy at 298.15 K (kcal/mol): -2178.825454638
Atomization free energy at 298.15 K (kcal/mol): -1996.835294458