Molecule SMILES: Cc1cc(c(nc1)C)O
Rotational constants A, B, C (GHz): 3.09167, 1.33166, 0.94168
Dipole moment mu (Debye): 1.092
Isotropic polarizability alpha (Bohr^3): 83.95
HOMO energy (Hartree): -0.2225
LUMO energy (Hartree): -0.0143
HOMO-LUMO gap (Hartree): 0.2082
Electronic spatial extent r2 (Bohr^2): 1243.4154
Zero-point vibrational energy (Hartree): 0.147641
Internal energy at 0 K (Hartree): -402.025356
Internal energy at 298.15 K (Hartree): -402.016513
Enthalpy at 298.15 K (Hartree): -402.015569
Free energy at 298.15 K (Hartree): -402.058954
Heat capacity at 298.15 K (cal/mol K): 32.874
Atomization energy at 0 K (kcal/mol): -1849.303535995
Atomization energy at 298.15 K (kcal/mol): -1859.752815863
Atomization enthalpy at 298.15 K (kcal/mol): -1869.828727876
Atomization free energy at 298.15 K (kcal/mol): -1727.5090591671