Molecule SMILES: Cc1cc(c(o1)C)O
Rotational constants A, B, C (GHz): 3.57403, 1.73257, 1.1841
Dipole moment mu (Debye): 1.678
Isotropic polarizability alpha (Bohr^3): 69.55
HOMO energy (Hartree): -0.1875
LUMO energy (Hartree): 0.0286
HOMO-LUMO gap (Hartree): 0.216
Electronic spatial extent r2 (Bohr^2): 1001.5769
Zero-point vibrational energy (Hartree): 0.128804
Internal energy at 0 K (Hartree): -383.78057
Internal energy at 298.15 K (Hartree): -383.771921
Enthalpy at 298.15 K (Hartree): -383.770977
Free energy at 298.15 K (Hartree): -383.813824
Heat capacity at 298.15 K (cal/mol K): 30.426
Atomization energy at 0 K (kcal/mol): -1611.8171073641
Atomization energy at 298.15 K (kcal/mol): -1620.6103909811
Atomization enthalpy at 298.15 K (kcal/mol): -1629.500938493
Atomization free energy at 298.15 K (kcal/mol): -1505.6714499781