Molecule SMILES: CC1COC2=CC=NN12
Rotational constants A, B, C (GHz): 3.006, 1.75307, 1.16014
Dipole moment mu (Debye): 2.6802
Isotropic polarizability alpha (Bohr^3): 74.17
HOMO energy (Hartree): -0.2129
LUMO energy (Hartree): 0.034
HOMO-LUMO gap (Hartree): 0.247
Electronic spatial extent r2 (Bohr^2): 1032.6603
Zero-point vibrational energy (Hartree): 0.138971
Internal energy at 0 K (Hartree): -418.026853
Internal energy at 298.15 K (Hartree): -418.019503
Enthalpy at 298.15 K (Hartree): -418.018559
Free energy at 298.15 K (Hartree): -418.058892
Heat capacity at 298.15 K (cal/mol K): 27.983
Atomization energy at 0 K (kcal/mol): -1701.6387456241
Atomization energy at 298.15 K (kcal/mol): -1712.135716176
Atomization enthalpy at 298.15 K (kcal/mol): -1721.618632184
Atomization free energy at 298.15 K (kcal/mol): -1585.243356232