Molecule SMILES: CC1C=C(C)C(O)C1O
Rotational constants A, B, C (GHz): 2.32159, 1.46069, 1.10609
Dipole moment mu (Debye): 2.4787
Isotropic polarizability alpha (Bohr^3): 80.48
HOMO energy (Hartree): -0.2491
LUMO energy (Hartree): 0.0081
HOMO-LUMO gap (Hartree): 0.2572
Electronic spatial extent r2 (Bohr^2): 1195.5619
Zero-point vibrational energy (Hartree): 0.182049
Internal energy at 0 K (Hartree): -424.245082
Internal energy at 298.15 K (Hartree): -424.235558
Enthalpy at 298.15 K (Hartree): -424.234614
Free energy at 298.15 K (Hartree): -424.278887
Heat capacity at 298.15 K (cal/mol K): 36.452
Atomization energy at 0 K (kcal/mol): -1998.7692771961
Atomization energy at 298.15 K (kcal/mol): -2011.4568816671
Atomization enthalpy at 298.15 K (kcal/mol): -2023.3117816951
Atomization free energy at 298.15 K (kcal/mol): -1857.1003353201