Molecule SMILES: CC1CC1(C)C1(C)CO1
Rotational constants A, B, C (GHz): 2.66449, 1.17223, 1.13191
Dipole moment mu (Debye): 1.8202
Isotropic polarizability alpha (Bohr^3): 85.16
HOMO energy (Hartree): -0.2528
LUMO energy (Hartree): 0.0834
HOMO-LUMO gap (Hartree): 0.3362
Electronic spatial extent r2 (Bohr^2): 1271.3503
Zero-point vibrational energy (Hartree): 0.203195
Internal energy at 0 K (Hartree): -388.267324
Internal energy at 298.15 K (Hartree): -388.257105
Enthalpy at 298.15 K (Hartree): -388.256161
Free energy at 298.15 K (Hartree): -388.302127
Heat capacity at 298.15 K (cal/mol K): 38.705
Atomization energy at 0 K (kcal/mol): -2149.059565223
Atomization energy at 298.15 K (kcal/mol): -2163.0887839361
Atomization enthalpy at 298.15 K (kcal/mol): -2176.129675974
Atomization free energy at 298.15 K (kcal/mol): -1994.9019392291