Molecule SMILES: CCC1C=CC(O)C1O
Rotational constants A, B, C (GHz): 2.3622, 1.32, 1.07579
Dipole moment mu (Debye): 2.3598
Isotropic polarizability alpha (Bohr^3): 79.53
HOMO energy (Hartree): -0.2516
LUMO energy (Hartree): -0.002
HOMO-LUMO gap (Hartree): 0.2497
Electronic spatial extent r2 (Bohr^2): 1234.4985
Zero-point vibrational energy (Hartree): 0.182927
Internal energy at 0 K (Hartree): -424.236646
Internal energy at 298.15 K (Hartree): -424.227441
Enthalpy at 298.15 K (Hartree): -424.226497
Free energy at 298.15 K (Hartree): -424.270581
Heat capacity at 298.15 K (cal/mol K): 35.353
Atomization energy at 0 K (kcal/mol): -1993.4756112721
Atomization energy at 298.15 K (kcal/mol): -2006.3633911141
Atomization enthalpy at 298.15 K (kcal/mol): -2018.218291142
Atomization free energy at 298.15 K (kcal/mol): -1851.8882455661