Molecule SMILES: COc1c[nH]c(n1)CO
Rotational constants A, B, C (GHz): 4.67855, 0.93616, 0.79043
Dipole moment mu (Debye): 2.9376
Isotropic polarizability alpha (Bohr^3): 72.68
HOMO energy (Hartree): -0.1864
LUMO energy (Hartree): 0.0347
HOMO-LUMO gap (Hartree): 0.2211
Electronic spatial extent r2 (Bohr^2): 1406.3567
Zero-point vibrational energy (Hartree): 0.136178
Internal energy at 0 K (Hartree): -455.168357
Internal energy at 298.15 K (Hartree): -455.159198
Enthalpy at 298.15 K (Hartree): -455.158254
Free energy at 298.15 K (Hartree): -455.203078
Heat capacity at 298.15 K (cal/mol K): 32.282
Atomization energy at 0 K (kcal/mol): -1653.7579263971
Atomization energy at 298.15 K (kcal/mol): -1663.119105659
Atomization enthalpy at 298.15 K (kcal/mol): -1672.602021667
Atomization free energy at 298.15 K (kcal/mol): -1538.7894924711