Molecule SMILES: OC1=NN2C3CC3C2=C1
Rotational constants A, B, C (GHz): 4.98083, 1.31242, 1.18668
Dipole moment mu (Debye): 2.4044
Isotropic polarizability alpha (Bohr^3): 71.87
HOMO energy (Hartree): -0.2195
LUMO energy (Hartree): -0.0023
HOMO-LUMO gap (Hartree): 0.2172
Electronic spatial extent r2 (Bohr^2): 1015.6059
Zero-point vibrational energy (Hartree): 0.115043
Internal energy at 0 K (Hartree): -416.759291
Internal energy at 298.15 K (Hartree): -416.75279
Enthalpy at 298.15 K (Hartree): -416.751846
Free energy at 298.15 K (Hartree): -416.79001
Heat capacity at 298.15 K (cal/mol K): 26.333
Atomization energy at 0 K (kcal/mol): -1534.08380248
Atomization energy at 298.15 K (kcal/mol): -1543.336422685
Atomization enthalpy at 298.15 K (kcal/mol): -1551.633346683
Atomization free energy at 298.15 K (kcal/mol): -1430.23106298