Molecule SMILES: COc1c(con1)CO
Rotational constants A, B, C (GHz): 2.76689, 1.24478, 0.86788
Dipole moment mu (Debye): 3.1651
Isotropic polarizability alpha (Bohr^3): 67.58
HOMO energy (Hartree): -0.246
LUMO energy (Hartree): 0.0064
HOMO-LUMO gap (Hartree): 0.2525
Electronic spatial extent r2 (Bohr^2): 1279.4552
Zero-point vibrational energy (Hartree): 0.123522
Internal energy at 0 K (Hartree): -474.999053
Internal energy at 298.15 K (Hartree): -474.990166
Enthalpy at 298.15 K (Hartree): -474.989222
Free energy at 298.15 K (Hartree): -475.033551
Heat capacity at 298.15 K (cal/mol K): 30.957
Atomization energy at 0 K (kcal/mol): -1559.7890811561
Atomization energy at 298.15 K (kcal/mol): -1568.432390122
Atomization enthalpy at 298.15 K (kcal/mol): -1577.322310125
Atomization free energy at 298.15 K (kcal/mol): -1451.418276856