Molecule SMILES: C1C=CC2C=CC3OC123
Rotational constants A, B, C (GHz): 3.01315, 1.92607, 1.37758
Dipole moment mu (Debye): 1.844
Isotropic polarizability alpha (Bohr^3): 76.53
HOMO energy (Hartree): -0.2437
LUMO energy (Hartree): -0.0024
HOMO-LUMO gap (Hartree): 0.2413
Electronic spatial extent r2 (Bohr^2): 931.7188
Zero-point vibrational energy (Hartree): 0.138057
Internal energy at 0 K (Hartree): -384.685416
Internal energy at 298.15 K (Hartree): -384.678921
Enthalpy at 298.15 K (Hartree): -384.677977
Free energy at 298.15 K (Hartree): -384.715987
Heat capacity at 298.15 K (cal/mol K): 27.115
Atomization energy at 0 K (kcal/mol): -1784.934917793
Atomization energy at 298.15 K (kcal/mol): -1795.9696635581
Atomization enthalpy at 298.15 K (kcal/mol): -1805.452579566
Atomization free energy at 298.15 K (kcal/mol): -1668.2345590271