Molecule SMILES: Cc1c(cc[nH]1)O
Rotational constants A, B, C (GHz): 3.68209, 3.27141, 1.75124
Dipole moment mu (Debye): 1.4469
Isotropic polarizability alpha (Bohr^3): 60.22
HOMO energy (Hartree): -0.1779
LUMO energy (Hartree): 0.0499
HOMO-LUMO gap (Hartree): 0.2278
Electronic spatial extent r2 (Bohr^2): 693.774
Zero-point vibrational energy (Hartree): 0.113648
Internal energy at 0 K (Hartree): -324.612512
Internal energy at 298.15 K (Hartree): -324.605191
Enthalpy at 298.15 K (Hartree): -324.604247
Free energy at 298.15 K (Hartree): -324.644231
Heat capacity at 298.15 K (cal/mol K): 26.031
Atomization energy at 0 K (kcal/mol): -1398.278932209
Atomization energy at 298.15 K (kcal/mol): -1406.127814781
Atomization enthalpy at 298.15 K (kcal/mol): -1413.832997792
Atomization free energy at 298.15 K (kcal/mol): -1306.930564552