Molecule SMILES: C1c2c([nH]nc2O)CO1
Rotational constants A, B, C (GHz): 3.35069, 1.50165, 1.05063
Dipole moment mu (Debye): 2.0538
Isotropic polarizability alpha (Bohr^3): 67.44
HOMO energy (Hartree): -0.2254
LUMO energy (Hartree): 0.0229
HOMO-LUMO gap (Hartree): 0.2483
Electronic spatial extent r2 (Bohr^2): 1059.6586
Zero-point vibrational energy (Hartree): 0.115439
Internal energy at 0 K (Hartree): -453.949415
Internal energy at 298.15 K (Hartree): -453.94203
Enthalpy at 298.15 K (Hartree): -453.941086
Free energy at 298.15 K (Hartree): -453.98157
Heat capacity at 298.15 K (cal/mol K): 27.506
Atomization energy at 0 K (kcal/mol): -1516.712470833
Atomization energy at 298.15 K (kcal/mol): -1525.409745573
Atomization enthalpy at 298.15 K (kcal/mol): -1533.706669571
Atomization free energy at 298.15 K (kcal/mol): -1413.504810585