Molecule SMILES: CC1C=CC2=C1OC=C2
Rotational constants A, B, C (GHz): 3.14387, 1.65472, 1.15025
Dipole moment mu (Debye): 0.3709
Isotropic polarizability alpha (Bohr^3): 80.22
HOMO energy (Hartree): -0.1961
LUMO energy (Hartree): -0.005
HOMO-LUMO gap (Hartree): 0.1911
Electronic spatial extent r2 (Bohr^2): 1049.3777
Zero-point vibrational energy (Hartree): 0.138023
Internal energy at 0 K (Hartree): -384.721661
Internal energy at 298.15 K (Hartree): -384.714472
Enthalpy at 298.15 K (Hartree): -384.713528
Free energy at 298.15 K (Hartree): -384.753174
Heat capacity at 298.15 K (cal/mol K): 28.502
Atomization energy at 0 K (kcal/mol): -1807.678981498
Atomization energy at 298.15 K (kcal/mol): -1818.2782360171
Atomization enthalpy at 298.15 K (kcal/mol): -1827.761152025
Atomization free energy at 298.15 K (kcal/mol): -1691.5697362101