Molecule SMILES: CC1CN2N=NC(C)=C12
Rotational constants A, B, C (GHz): 2.72767, 1.52665, 1.04634
Dipole moment mu (Debye): 5.1631
Isotropic polarizability alpha (Bohr^3): 79.69
HOMO energy (Hartree): -0.2374
LUMO energy (Hartree): 0.0127
HOMO-LUMO gap (Hartree): 0.2501
Electronic spatial extent r2 (Bohr^2): 1162.1292
Zero-point vibrational energy (Hartree): 0.148461
Internal energy at 0 K (Hartree): -398.104411
Internal energy at 298.15 K (Hartree): -398.095984
Enthalpy at 298.15 K (Hartree): -398.09504
Free energy at 298.15 K (Hartree): -398.138043
Heat capacity at 298.15 K (cal/mol K): 30.563
Atomization energy at 0 K (kcal/mol): -1738.036150151
Atomization energy at 298.15 K (kcal/mol): -1748.745846254
Atomization enthalpy at 298.15 K (kcal/mol): -1758.821758267
Atomization free energy at 298.15 K (kcal/mol): -1615.902818463