Molecule SMILES: Cc1cc(n(c1O)C)O
Rotational constants A, B, C (GHz): 2.4717, 1.53367, 0.96044
Dipole moment mu (Debye): 1.4428
Isotropic polarizability alpha (Bohr^3): 76.41
HOMO energy (Hartree): -0.1687
LUMO energy (Hartree): 0.0605
HOMO-LUMO gap (Hartree): 0.2292
Electronic spatial extent r2 (Bohr^2): 1206.6121
Zero-point vibrational energy (Hartree): 0.145628
Internal energy at 0 K (Hartree): -439.116222
Internal energy at 298.15 K (Hartree): -439.106086
Enthalpy at 298.15 K (Hartree): -439.105142
Free energy at 298.15 K (Hartree): -439.151191
Heat capacity at 298.15 K (cal/mol K): 35.959
Atomization energy at 0 K (kcal/mol): -1769.646916026
Atomization energy at 298.15 K (kcal/mol): -1779.284199248
Atomization enthalpy at 298.15 K (kcal/mol): -1789.360111261
Atomization free energy at 298.15 K (kcal/mol): -1648.456730365