Molecule SMILES: COc1c(cn[nH]1)O
Rotational constants A, B, C (GHz): 3.23459, 1.99032, 1.32039
Dipole moment mu (Debye): 3.6121
Isotropic polarizability alpha (Bohr^3): 59.75
HOMO energy (Hartree): -0.2088
LUMO energy (Hartree): 0.0257
HOMO-LUMO gap (Hartree): 0.2345
Electronic spatial extent r2 (Bohr^2): 891.5611
Zero-point vibrational energy (Hartree): 0.107611
Internal energy at 0 K (Hartree): -415.850186
Internal energy at 298.15 K (Hartree): -415.842396
Enthalpy at 298.15 K (Hartree): -415.841452
Free energy at 298.15 K (Hartree): -415.882887
Heat capacity at 298.15 K (cal/mol K): 27.479
Atomization energy at 0 K (kcal/mol): -1358.2934312201
Atomization energy at 298.15 K (kcal/mol): -1365.8473845621
Atomization enthalpy at 298.15 K (kcal/mol): -1373.551940064
Atomization free energy at 298.15 K (kcal/mol): -1264.555509291