Molecule SMILES: C1c2c(oc(n2)N)CO1
Rotational constants A, B, C (GHz): 4.94669, 1.23662, 1.00272
Dipole moment mu (Debye): 2.838
Isotropic polarizability alpha (Bohr^3): 68.72
HOMO energy (Hartree): -0.2031
LUMO energy (Hartree): 0.0244
HOMO-LUMO gap (Hartree): 0.2275
Electronic spatial extent r2 (Bohr^2): 1115.8469
Zero-point vibrational energy (Hartree): 0.115117
Internal energy at 0 K (Hartree): -453.958716
Internal energy at 298.15 K (Hartree): -453.951357
Enthalpy at 298.15 K (Hartree): -453.950413
Free energy at 298.15 K (Hartree): -453.990644
Heat capacity at 298.15 K (cal/mol K): 27.484
Atomization energy at 0 K (kcal/mol): -1522.548932042
Atomization energy at 298.15 K (kcal/mol): -1531.262522016
Atomization enthalpy at 298.15 K (kcal/mol): -1539.559446014
Atomization free energy at 298.15 K (kcal/mol): -1419.198827251