Molecule SMILES: CC1C=CC(O)C1O
Rotational constants A, B, C (GHz): 3.27723, 1.91342, 1.38412
Dipole moment mu (Debye): 1.0658
Isotropic polarizability alpha (Bohr^3): 68.93
HOMO energy (Hartree): -0.2521
LUMO energy (Hartree): 0.0069
HOMO-LUMO gap (Hartree): 0.2591
Electronic spatial extent r2 (Bohr^2): 923.5098
Zero-point vibrational energy (Hartree): 0.154021
Internal energy at 0 K (Hartree): -384.947594
Internal energy at 298.15 K (Hartree): -384.939462
Enthalpy at 298.15 K (Hartree): -384.938518
Free energy at 298.15 K (Hartree): -384.980202
Heat capacity at 298.15 K (cal/mol K): 30.723
Atomization energy at 0 K (kcal/mol): -1716.283550666
Atomization energy at 298.15 K (kcal/mol): -1727.1783619241
Atomization enthalpy at 298.15 K (kcal/mol): -1737.254901446
Atomization free energy at 298.15 K (kcal/mol): -1596.3615606941