Molecule SMILES: Cc1cc(c([nH]1)C)O
Rotational constants A, B, C (GHz): 3.59632, 1.67021, 1.15697
Dipole moment mu (Debye): 1.6954
Isotropic polarizability alpha (Bohr^3): 73.46
HOMO energy (Hartree): -0.1712
LUMO energy (Hartree): 0.0496
HOMO-LUMO gap (Hartree): 0.2208
Electronic spatial extent r2 (Bohr^2): 1032.4879
Zero-point vibrational energy (Hartree): 0.141147
Internal energy at 0 K (Hartree): -363.90816
Internal energy at 298.15 K (Hartree): -363.899089
Enthalpy at 298.15 K (Hartree): -363.898145
Free energy at 298.15 K (Hartree): -363.941976
Heat capacity at 298.15 K (cal/mol K): 32.008
Atomization energy at 0 K (kcal/mol): -1679.6100421791
Atomization energy at 298.15 K (kcal/mol): -1689.0270697421
Atomization enthalpy at 298.15 K (kcal/mol): -1698.510613259
Atomization free energy at 298.15 K (kcal/mol): -1567.0794807181