Molecule SMILES: Cc1ccc(o1)C
Rotational constants A, B, C (GHz): 6.18675, 2.12951, 1.61604
Dipole moment mu (Debye): 0.1269
Isotropic polarizability alpha (Bohr^3): 64.89
HOMO energy (Hartree): -0.2015
LUMO energy (Hartree): 0.0273
HOMO-LUMO gap (Hartree): 0.2289
Electronic spatial extent r2 (Bohr^2): 776.8712
Zero-point vibrational energy (Hartree): 0.124938
Internal energy at 0 K (Hartree): -308.565933
Internal energy at 298.15 K (Hartree): -308.558908
Enthalpy at 298.15 K (Hartree): -308.557964
Free energy at 298.15 K (Hartree): -308.596797
Heat capacity at 298.15 K (cal/mol K): 25.372
Atomization energy at 0 K (kcal/mol): -1517.654361842
Atomization energy at 298.15 K (kcal/mol): -1526.578167331
Atomization enthalpy at 298.15 K (kcal/mol): -1534.876346347
Atomization free energy at 298.15 K (kcal/mol): -1419.392100023