Molecule SMILES: CC1(C)C=CC(O)C1O
Rotational constants A, B, C (GHz): 2.53019, 1.42486, 1.17926
Dipole moment mu (Debye): 1.1494
Isotropic polarizability alpha (Bohr^3): 79.66
HOMO energy (Hartree): -0.2525
LUMO energy (Hartree): 0.0064
HOMO-LUMO gap (Hartree): 0.2589
Electronic spatial extent r2 (Bohr^2): 1152.4002
Zero-point vibrational energy (Hartree): 0.181631
Internal energy at 0 K (Hartree): -424.237212
Internal energy at 298.15 K (Hartree): -424.227697
Enthalpy at 298.15 K (Hartree): -424.226753
Free energy at 298.15 K (Hartree): -424.271304
Heat capacity at 298.15 K (cal/mol K): 36.71
Atomization energy at 0 K (kcal/mol): -1993.8307813661
Atomization energy at 298.15 K (kcal/mol): -2006.5240334181
Atomization enthalpy at 298.15 K (kcal/mol): -2018.378933446
Atomization free energy at 298.15 K (kcal/mol): -1852.3419345731