Molecule SMILES: CC1=C2C3CC3N2N=N1
Rotational constants A, B, C (GHz): 3.49431, 1.57637, 1.20999
Dipole moment mu (Debye): 4.9367
Isotropic polarizability alpha (Bohr^3): 75.73
HOMO energy (Hartree): -0.2394
LUMO energy (Hartree): -0.0113
HOMO-LUMO gap (Hartree): 0.2281
Electronic spatial extent r2 (Bohr^2): 1019.9581
Zero-point vibrational energy (Hartree): 0.125499
Internal energy at 0 K (Hartree): -396.86152
Internal energy at 298.15 K (Hartree): -396.854247
Enthalpy at 298.15 K (Hartree): -396.853303
Free energy at 298.15 K (Hartree): -396.893856
Heat capacity at 298.15 K (cal/mol K): 27.345
Atomization energy at 0 K (kcal/mol): -1585.962481546
Atomization energy at 298.15 K (kcal/mol): -1595.6192175471
Atomization enthalpy at 298.15 K (kcal/mol): -1604.50913755
Atomization free energy at 298.15 K (kcal/mol): -1476.3868599661