Molecule SMILES: C1C=CC=CC=CCO1
Rotational constants A, B, C (GHz): 2.08364, 1.8904, 1.13392
Dipole moment mu (Debye): 1.2367
Isotropic polarizability alpha (Bohr^3): 88.1
HOMO energy (Hartree): -0.2147
LUMO energy (Hartree): -0.0582
HOMO-LUMO gap (Hartree): 0.1565
Electronic spatial extent r2 (Bohr^2): 1101.8068
Zero-point vibrational energy (Hartree): 0.161875
Internal energy at 0 K (Hartree): -385.872966
Internal energy at 298.15 K (Hartree): -385.865141
Enthalpy at 298.15 K (Hartree): -385.864197
Free energy at 298.15 K (Hartree): -385.905107
Heat capacity at 298.15 K (cal/mol K): 30.836
Atomization energy at 0 K (kcal/mol): -1902.2816108291
Atomization energy at 298.15 K (kcal/mol): -1914.2588751121
Atomization enthalpy at 298.15 K (kcal/mol): -1924.92778313
Atomization free energy at 298.15 K (kcal/mol): -1773.195479421