Molecule SMILES: OC12CC=CC1NC2=N
Rotational constants A, B, C (GHz): 2.71823, 1.64975, 1.37994
Dipole moment mu (Debye): 2.7085
Isotropic polarizability alpha (Bohr^3): 74.63
HOMO energy (Hartree): -0.2323
LUMO energy (Hartree): 0.0094
HOMO-LUMO gap (Hartree): 0.2417
Electronic spatial extent r2 (Bohr^2): 983.9248
Zero-point vibrational energy (Hartree): 0.136665
Internal energy at 0 K (Hartree): -418.006166
Internal energy at 298.15 K (Hartree): -417.998106
Enthalpy at 298.15 K (Hartree): -417.997162
Free energy at 298.15 K (Hartree): -418.038789
Heat capacity at 298.15 K (cal/mol K): 30.981
Atomization energy at 0 K (kcal/mol): -1688.6574669411
Atomization energy at 298.15 K (kcal/mol): -1698.708906103
Atomization enthalpy at 298.15 K (kcal/mol): -1708.191822111
Atomization free energy at 298.15 K (kcal/mol): -1572.628542805