Molecule SMILES: CCc1cc([nH]c1O)O
Rotational constants A, B, C (GHz): 2.5412, 1.21134, 0.86805
Dipole moment mu (Debye): 0.5403
Isotropic polarizability alpha (Bohr^3): 75.33
HOMO energy (Hartree): -0.1608
LUMO energy (Hartree): 0.0578
HOMO-LUMO gap (Hartree): 0.2187
Electronic spatial extent r2 (Bohr^2): 1330.7576
Zero-point vibrational energy (Hartree): 0.146216
Internal energy at 0 K (Hartree): -439.118055
Internal energy at 298.15 K (Hartree): -439.108126
Enthalpy at 298.15 K (Hartree): -439.107182
Free energy at 298.15 K (Hartree): -439.153057
Heat capacity at 298.15 K (cal/mol K): 35.86
Atomization energy at 0 K (kcal/mol): -1770.7971400231
Atomization energy at 298.15 K (kcal/mol): -1780.5643176081
Atomization enthalpy at 298.15 K (kcal/mol): -1790.6402296211
Atomization free energy at 298.15 K (kcal/mol): -1649.627662159