Molecule SMILES: CC1(C=CC(O1)(C)C)C
Rotational constants A, B, C (GHz): 2.65378, 1.30573, 1.2207
Dipole moment mu (Debye): 1.2083
Isotropic polarizability alpha (Bohr^3): 87.77
HOMO energy (Hartree): -0.2297
LUMO energy (Hartree): 0.0197
HOMO-LUMO gap (Hartree): 0.2494
Electronic spatial extent r2 (Bohr^2): 1215.7278
Zero-point vibrational energy (Hartree): 0.202538
Internal energy at 0 K (Hartree): -388.319809
Internal energy at 298.15 K (Hartree): -388.309623
Enthalpy at 298.15 K (Hartree): -388.308679
Free energy at 298.15 K (Hartree): -388.354048
Heat capacity at 298.15 K (cal/mol K): 39.403
Atomization energy at 0 K (kcal/mol): -2181.9943750881
Atomization energy at 298.15 K (kcal/mol): -2196.044301598
Atomization enthalpy at 298.15 K (kcal/mol): -2209.085193636
Atomization free energy at 298.15 K (kcal/mol): -2027.482834018