Molecule SMILES: CC1C=C(C)CC1(C)O
Rotational constants A, B, C (GHz): 2.34489, 1.32286, 1.0555
Dipole moment mu (Debye): 1.398
Isotropic polarizability alpha (Bohr^3): 87.9
HOMO energy (Hartree): -0.2259
LUMO energy (Hartree): 0.0303
HOMO-LUMO gap (Hartree): 0.2562
Electronic spatial extent r2 (Bohr^2): 1287.5559
Zero-point vibrational energy (Hartree): 0.204016
Internal energy at 0 K (Hartree): -388.318477
Internal energy at 298.15 K (Hartree): -388.308484
Enthalpy at 298.15 K (Hartree): -388.30754
Free energy at 298.15 K (Hartree): -388.352451
Heat capacity at 298.15 K (cal/mol K): 38.939
Atomization energy at 0 K (kcal/mol): -2181.1585331
Atomization energy at 298.15 K (kcal/mol): -2195.3295688471
Atomization enthalpy at 298.15 K (kcal/mol): -2208.370460885
Atomization free energy at 298.15 K (kcal/mol): -2026.480702145