Molecule SMILES: Cc1c(c[nH]c1O)OC
Rotational constants A, B, C (GHz): 3.11569, 1.23039, 0.89193
Dipole moment mu (Debye): 0.9025
Isotropic polarizability alpha (Bohr^3): 75.79
HOMO energy (Hartree): -0.1717
LUMO energy (Hartree): 0.0593
HOMO-LUMO gap (Hartree): 0.231
Electronic spatial extent r2 (Bohr^2): 1280.5053
Zero-point vibrational energy (Hartree): 0.14582
Internal energy at 0 K (Hartree): -439.108594
Internal energy at 298.15 K (Hartree): -439.098448
Enthalpy at 298.15 K (Hartree): -439.097504
Free energy at 298.15 K (Hartree): -439.144541
Heat capacity at 298.15 K (cal/mol K): 35.525
Atomization energy at 0 K (kcal/mol): -1764.860277374
Atomization energy at 298.15 K (kcal/mol): -1774.491285506
Atomization enthalpy at 298.15 K (kcal/mol): -1784.567197519
Atomization free energy at 298.15 K (kcal/mol): -1644.2837955151