Molecule SMILES: CC1C=CC(O)C11CO1
Rotational constants A, B, C (GHz): 2.05829, 1.82307, 1.19707
Dipole moment mu (Debye): 2.7707
Isotropic polarizability alpha (Bohr^3): 76.13
HOMO energy (Hartree): -0.2442
LUMO energy (Hartree): 0.0039
HOMO-LUMO gap (Hartree): 0.2481
Electronic spatial extent r2 (Bohr^2): 1091.8274
Zero-point vibrational energy (Hartree): 0.158714
Internal energy at 0 K (Hartree): -423.012125
Internal energy at 298.15 K (Hartree): -423.003557
Enthalpy at 298.15 K (Hartree): -423.002613
Free energy at 298.15 K (Hartree): -423.04571
Heat capacity at 298.15 K (cal/mol K): 33.012
Atomization energy at 0 K (kcal/mol): -1852.9292829971
Atomization energy at 298.15 K (kcal/mol): -1864.4396805841
Atomization enthalpy at 298.15 K (kcal/mol): -1875.108588602
Atomization free energy at 298.15 K (kcal/mol): -1724.493250913