Molecule SMILES: CCc1ccc(cc1)O
Rotational constants A, B, C (GHz): 4.44279, 0.9425, 0.83456
Dipole moment mu (Debye): 1.2421
Isotropic polarizability alpha (Bohr^3): 87.11
HOMO energy (Hartree): -0.2114
LUMO energy (Hartree): 0.002
HOMO-LUMO gap (Hartree): 0.2134
Electronic spatial extent r2 (Bohr^2): 1413.1558
Zero-point vibrational energy (Hartree): 0.160536
Internal energy at 0 K (Hartree): -385.968786
Internal energy at 298.15 K (Hartree): -385.960281
Enthalpy at 298.15 K (Hartree): -385.959337
Free energy at 298.15 K (Hartree): -386.002371
Heat capacity at 298.15 K (cal/mol K): 32.637
Atomization energy at 0 K (kcal/mol): -1962.4095232091
Atomization energy at 298.15 K (kcal/mol): -1973.9600813721
Atomization enthalpy at 298.15 K (kcal/mol): -1984.62898939
Atomization free energy at 298.15 K (kcal/mol): -1834.2295147971