Molecule SMILES: COC1C=CC=CC=C1
Rotational constants A, B, C (GHz): 2.50005, 1.51293, 1.26693
Dipole moment mu (Debye): 0.9833
Isotropic polarizability alpha (Bohr^3): 87.09
HOMO energy (Hartree): -0.2211
LUMO energy (Hartree): -0.0368
HOMO-LUMO gap (Hartree): 0.1843
Electronic spatial extent r2 (Bohr^2): 1099.7094
Zero-point vibrational energy (Hartree): 0.160364
Internal energy at 0 K (Hartree): -385.892666
Internal energy at 298.15 K (Hartree): -385.884401
Enthalpy at 298.15 K (Hartree): -385.883457
Free energy at 298.15 K (Hartree): -385.925545
Heat capacity at 298.15 K (cal/mol K): 31.566
Atomization energy at 0 K (kcal/mol): -1914.6435381291
Atomization energy at 298.15 K (kcal/mol): -1926.3446984521
Atomization enthalpy at 298.15 K (kcal/mol): -1937.01360647
Atomization free energy at 298.15 K (kcal/mol): -1786.020508363