Molecule SMILES: CCc1c(c(c[nH]1)O)O
Rotational constants A, B, C (GHz): 2.99428, 1.18751, 0.90715
Dipole moment mu (Debye): 2.5187
Isotropic polarizability alpha (Bohr^3): 75.9
HOMO energy (Hartree): -0.1824
LUMO energy (Hartree): 0.0456
HOMO-LUMO gap (Hartree): 0.228
Electronic spatial extent r2 (Bohr^2): 1290.5873
Zero-point vibrational energy (Hartree): 0.146832
Internal energy at 0 K (Hartree): -439.114419
Internal energy at 298.15 K (Hartree): -439.104749
Enthalpy at 298.15 K (Hartree): -439.103805
Free energy at 298.15 K (Hartree): -439.149135
Heat capacity at 298.15 K (cal/mol K): 35.358
Atomization energy at 0 K (kcal/mol): -1768.5155172991
Atomization energy at 298.15 K (kcal/mol): -1778.4452197151
Atomization enthalpy at 298.15 K (kcal/mol): -1788.5211317281
Atomization free energy at 298.15 K (kcal/mol): -1647.166571861