Molecule SMILES: CC1C=CC(C)(C)C1O
Rotational constants A, B, C (GHz): 2.26091, 1.5266, 1.2223
Dipole moment mu (Debye): 1.2538
Isotropic polarizability alpha (Bohr^3): 86.8
HOMO energy (Hartree): -0.238
LUMO energy (Hartree): 0.0251
HOMO-LUMO gap (Hartree): 0.2632
Electronic spatial extent r2 (Bohr^2): 1174.6382
Zero-point vibrational energy (Hartree): 0.204455
Internal energy at 0 K (Hartree): -388.308208
Internal energy at 298.15 K (Hartree): -388.298186
Enthalpy at 298.15 K (Hartree): -388.297242
Free energy at 298.15 K (Hartree): -388.342183
Heat capacity at 298.15 K (cal/mol K): 38.757
Atomization energy at 0 K (kcal/mol): -2174.714643179
Atomization energy at 298.15 K (kcal/mol): -2188.8674811651
Atomization enthalpy at 298.15 K (kcal/mol): -2201.908373203
Atomization free energy at 298.15 K (kcal/mol): -2020.037439733