Molecule SMILES: CC1C=CC2C(O)C12
Rotational constants A, B, C (GHz): 2.85891, 2.26602, 1.81113
Dipole moment mu (Debye): 1.5623
Isotropic polarizability alpha (Bohr^3): 71.77
HOMO energy (Hartree): -0.2218
LUMO energy (Hartree): 0.0078
HOMO-LUMO gap (Hartree): 0.2296
Electronic spatial extent r2 (Bohr^2): 826.0295
Zero-point vibrational energy (Hartree): 0.154929
Internal energy at 0 K (Hartree): -347.795824
Internal energy at 298.15 K (Hartree): -347.788622
Enthalpy at 298.15 K (Hartree): -347.787678
Free energy at 298.15 K (Hartree): -347.826665
Heat capacity at 298.15 K (cal/mol K): 28.947
Atomization energy at 0 K (kcal/mol): -1757.722362499
Atomization energy at 298.15 K (kcal/mol): -1769.201384636
Atomization enthalpy at 298.15 K (kcal/mol): -1779.277924158
Atomization free energy at 298.15 K (kcal/mol): -1636.9475877961