Molecule SMILES: C1COc2c1[nH]nc2N
Rotational constants A, B, C (GHz): 3.20633, 1.58308, 1.07853
Dipole moment mu (Debye): 2.6739
Isotropic polarizability alpha (Bohr^3): 71.87
HOMO energy (Hartree): -0.1865
LUMO energy (Hartree): 0.0313
HOMO-LUMO gap (Hartree): 0.2177
Electronic spatial extent r2 (Bohr^2): 1066.4717
Zero-point vibrational energy (Hartree): 0.12771
Internal energy at 0 K (Hartree): -434.066351
Internal energy at 298.15 K (Hartree): -434.058643
Enthalpy at 298.15 K (Hartree): -434.057699
Free energy at 298.15 K (Hartree): -434.098439
Heat capacity at 298.15 K (cal/mol K): 29.145
Atomization energy at 0 K (kcal/mol): -1577.819924762
Atomization energy at 298.15 K (kcal/mol): -1587.203066839
Atomization enthalpy at 298.15 K (kcal/mol): -1596.092986842
Atomization free energy at 298.15 K (kcal/mol): -1467.832657278