Molecule SMILES: C1C2C=CC3=CCOC123
Rotational constants A, B, C (GHz): 3.23728, 1.85988, 1.33714
Dipole moment mu (Debye): 1.16
Isotropic polarizability alpha (Bohr^3): 82.73
HOMO energy (Hartree): -0.2123
LUMO energy (Hartree): -0.028
HOMO-LUMO gap (Hartree): 0.1843
Electronic spatial extent r2 (Bohr^2): 947.014
Zero-point vibrational energy (Hartree): 0.137968
Internal energy at 0 K (Hartree): -384.678889
Internal energy at 298.15 K (Hartree): -384.672263
Enthalpy at 298.15 K (Hartree): -384.671319
Free energy at 298.15 K (Hartree): -384.709619
Heat capacity at 298.15 K (cal/mol K): 27.428
Atomization energy at 0 K (kcal/mol): -1780.8391665501
Atomization energy at 298.15 K (kcal/mol): -1791.7917086361
Atomization enthalpy at 298.15 K (kcal/mol): -1801.274624644
Atomization free energy at 298.15 K (kcal/mol): -1664.238581715