Molecule SMILES: CC1(C(=CCO1)CO)C
Rotational constants A, B, C (GHz): 2.30543, 1.34963, 1.05653
Dipole moment mu (Debye): 2.3221
Isotropic polarizability alpha (Bohr^3): 80.96
HOMO energy (Hartree): -0.2235
LUMO energy (Hartree): 0.0281
HOMO-LUMO gap (Hartree): 0.2517
Electronic spatial extent r2 (Bohr^2): 1240.0042
Zero-point vibrational energy (Hartree): 0.180153
Internal energy at 0 K (Hartree): -424.233115
Internal energy at 298.15 K (Hartree): -424.223053
Enthalpy at 298.15 K (Hartree): -424.222109
Free energy at 298.15 K (Hartree): -424.268142
Heat capacity at 298.15 K (cal/mol K): 36.881
Atomization energy at 0 K (kcal/mol): -1991.2598769931
Atomization energy at 298.15 K (kcal/mol): -2003.609881622
Atomization enthalpy at 298.15 K (kcal/mol): -2015.46478165
Atomization free energy at 298.15 K (kcal/mol): -1850.357751115