Molecule SMILES: CC1CC(C)(C)C1O
Rotational constants A, B, C (GHz): 2.97848, 1.66317, 1.39387
Dipole moment mu (Debye): 1.3113
Isotropic polarizability alpha (Bohr^3): 78.07
HOMO energy (Hartree): -0.2508
LUMO energy (Hartree): 0.0693
HOMO-LUMO gap (Hartree): 0.3202
Electronic spatial extent r2 (Bohr^2): 1036.1127
Zero-point vibrational energy (Hartree): 0.198369
Internal energy at 0 K (Hartree): -350.20552
Internal energy at 298.15 K (Hartree): -350.19606
Enthalpy at 298.15 K (Hartree): -350.195116
Free energy at 298.15 K (Hartree): -350.238717
Heat capacity at 298.15 K (cal/mol K): 36.211
Atomization energy at 0 K (kcal/mol): -2014.125049935
Atomization energy at 298.15 K (kcal/mol): -2027.7413677261
Atomization enthalpy at 298.15 K (kcal/mol): -2040.189891268
Atomization free energy at 298.15 K (kcal/mol): -1868.0867628921