Molecule SMILES: COc1c(n[nH]n1)O
Rotational constants A, B, C (GHz): 3.62657, 1.9366, 1.27259
Dipole moment mu (Debye): 1.1354
Isotropic polarizability alpha (Bohr^3): 56.36
HOMO energy (Hartree): -0.2134
LUMO energy (Hartree): 0.0071
HOMO-LUMO gap (Hartree): 0.2205
Electronic spatial extent r2 (Bohr^2): 888.6422
Zero-point vibrational energy (Hartree): 0.09613
Internal energy at 0 K (Hartree): -431.906054
Internal energy at 298.15 K (Hartree): -431.898377
Enthalpy at 298.15 K (Hartree): -431.897433
Free energy at 298.15 K (Hartree): -431.93832
Heat capacity at 298.15 K (cal/mol K): 26.522
Atomization energy at 0 K (kcal/mol): -1244.746932688
Atomization energy at 298.15 K (kcal/mol): -1251.482614294
Atomization enthalpy at 298.15 K (kcal/mol): -1258.594173791
Atomization free energy at 298.15 K (kcal/mol): -1157.113418311