Molecule SMILES: CCc1cc(c([nH]1)O)O
Rotational constants A, B, C (GHz): 3.28119, 1.03623, 0.83682
Dipole moment mu (Debye): 1.2555
Isotropic polarizability alpha (Bohr^3): 76.68
HOMO energy (Hartree): -0.1681
LUMO energy (Hartree): 0.0551
HOMO-LUMO gap (Hartree): 0.2232
Electronic spatial extent r2 (Bohr^2): 1385.0563
Zero-point vibrational energy (Hartree): 0.146717
Internal energy at 0 K (Hartree): -439.116601
Internal energy at 298.15 K (Hartree): -439.106975
Enthalpy at 298.15 K (Hartree): -439.106031
Free energy at 298.15 K (Hartree): -439.151132
Heat capacity at 298.15 K (cal/mol K): 35.386
Atomization energy at 0 K (kcal/mol): -1769.8847419371
Atomization energy at 298.15 K (kcal/mol): -1779.842054749
Atomization enthalpy at 298.15 K (kcal/mol): -1789.917966762
Atomization free energy at 298.15 K (kcal/mol): -1648.4197073341