Molecule SMILES: CC1CN2N=NC(N)=C12
Rotational constants A, B, C (GHz): 2.8009, 1.53149, 1.05522
Dipole moment mu (Debye): 4.8577
Isotropic polarizability alpha (Bohr^3): 76.65
HOMO energy (Hartree): -0.2051
LUMO energy (Hartree): 0.0143
HOMO-LUMO gap (Hartree): 0.2194
Electronic spatial extent r2 (Bohr^2): 1128.6783
Zero-point vibrational energy (Hartree): 0.137979
Internal energy at 0 K (Hartree): -414.150459
Internal energy at 298.15 K (Hartree): -414.142389
Enthalpy at 298.15 K (Hartree): -414.141445
Free energy at 298.15 K (Hartree): -414.183174
Heat capacity at 298.15 K (cal/mol K): 30.153
Atomization energy at 0 K (kcal/mol): -1618.327513239
Atomization energy at 298.15 K (kcal/mol): -1628.372049802
Atomization enthalpy at 298.15 K (kcal/mol): -1637.85496581
Atomization free energy at 298.15 K (kcal/mol): -1501.9961297651