Molecule SMILES: CC1=C(C)CC(O)C1
Rotational constants A, B, C (GHz): 2.82274, 1.7599, 1.27163
Dipole moment mu (Debye): 1.819
Isotropic polarizability alpha (Bohr^3): 78.16
HOMO energy (Hartree): -0.2251
LUMO energy (Hartree): 0.0299
HOMO-LUMO gap (Hartree): 0.255
Electronic spatial extent r2 (Bohr^2): 1038.9425
Zero-point vibrational energy (Hartree): 0.176361
Internal energy at 0 K (Hartree): -349.032624
Internal energy at 298.15 K (Hartree): -349.023863
Enthalpy at 298.15 K (Hartree): -349.022918
Free energy at 298.15 K (Hartree): -349.065496
Heat capacity at 298.15 K (cal/mol K): 33.017
Atomization energy at 0 K (kcal/mol): -1905.973873785
Atomization energy at 298.15 K (kcal/mol): -1918.2517148791
Atomization enthalpy at 298.15 K (kcal/mol): -1929.513618902
Atomization free energy at 298.15 K (kcal/mol): -1773.1026080891