Molecule SMILES: Cc1ccc(cc1C)O
Rotational constants A, B, C (GHz): 2.98708, 1.30138, 0.9167
Dipole moment mu (Debye): 1.0049
Isotropic polarizability alpha (Bohr^3): 87.38
HOMO energy (Hartree): -0.2077
LUMO energy (Hartree): 0.0074
HOMO-LUMO gap (Hartree): 0.2151
Electronic spatial extent r2 (Bohr^2): 1272.6053
Zero-point vibrational energy (Hartree): 0.159608
Internal energy at 0 K (Hartree): -385.973638
Internal energy at 298.15 K (Hartree): -385.964923
Enthalpy at 298.15 K (Hartree): -385.963979
Free energy at 298.15 K (Hartree): -386.006501
Heat capacity at 298.15 K (cal/mol K): 33.74
Atomization energy at 0 K (kcal/mol): -1965.454196877
Atomization energy at 298.15 K (kcal/mol): -1976.8729781501
Atomization enthalpy at 298.15 K (kcal/mol): -1987.541886168
Atomization free energy at 298.15 K (kcal/mol): -1836.8211269671