Molecule SMILES: c1c(nc(o1)O)C2CC2
Rotational constants A, B, C (GHz): 5.23635, 0.97219, 0.8677
Dipole moment mu (Debye): 2.4628
Isotropic polarizability alpha (Bohr^3): 70.84
HOMO energy (Hartree): -0.218
LUMO energy (Hartree): 0.0238
HOMO-LUMO gap (Hartree): 0.2418
Electronic spatial extent r2 (Bohr^2): 1303.8736
Zero-point vibrational energy (Hartree): 0.125142
Internal energy at 0 K (Hartree): -437.905377
Internal energy at 298.15 K (Hartree): -437.897584
Enthalpy at 298.15 K (Hartree): -437.89664
Free energy at 298.15 K (Hartree): -437.938473
Heat capacity at 298.15 K (cal/mol K): 29.28
Atomization energy at 0 K (kcal/mol): -1637.682400835
Atomization energy at 298.15 K (kcal/mol): -1647.012832156
Atomization enthalpy at 298.15 K (kcal/mol): -1655.902752159
Atomization free energy at 298.15 K (kcal/mol): -1528.687852589