Molecule SMILES: C1C=CC=CC=C1CO
Rotational constants A, B, C (GHz): 3.14281, 1.19644, 0.94964
Dipole moment mu (Debye): 1.9018
Isotropic polarizability alpha (Bohr^3): 88.04
HOMO energy (Hartree): -0.2051
LUMO energy (Hartree): -0.0248
HOMO-LUMO gap (Hartree): 0.1804
Electronic spatial extent r2 (Bohr^2): 1258.0486
Zero-point vibrational energy (Hartree): 0.160322
Internal energy at 0 K (Hartree): -385.904528
Internal energy at 298.15 K (Hartree): -385.896081
Enthalpy at 298.15 K (Hartree): -385.895136
Free energy at 298.15 K (Hartree): -385.937583
Heat capacity at 298.15 K (cal/mol K): 32.317
Atomization energy at 0 K (kcal/mol): -1922.0870498871
Atomization energy at 298.15 K (kcal/mol): -1933.674003572
Atomization enthalpy at 298.15 K (kcal/mol): -1944.342284081
Atomization free energy at 298.15 K (kcal/mol): -1793.5744617051