Molecule SMILES: Cc1cc([nH]c1O)C
Rotational constants A, B, C (GHz): 3.59106, 1.67286, 1.15765
Dipole moment mu (Debye): 0.6448
Isotropic polarizability alpha (Bohr^3): 72.9
HOMO energy (Hartree): -0.1696
LUMO energy (Hartree): 0.06
HOMO-LUMO gap (Hartree): 0.2296
Electronic spatial extent r2 (Bohr^2): 1034.0912
Zero-point vibrational energy (Hartree): 0.141152
Internal energy at 0 K (Hartree): -363.908814
Internal energy at 298.15 K (Hartree): -363.899815
Enthalpy at 298.15 K (Hartree): -363.898871
Free energy at 298.15 K (Hartree): -363.942672
Heat capacity at 298.15 K (cal/mol K): 31.927
Atomization energy at 0 K (kcal/mol): -1680.0204330651
Atomization energy at 298.15 K (kcal/mol): -1689.4826412761
Atomization enthalpy at 298.15 K (kcal/mol): -1698.966184793
Atomization free energy at 298.15 K (kcal/mol): -1567.5162269821