Molecule SMILES: CC1N2C=NC3C2C13N
Rotational constants A, B, C (GHz): 2.48516, 2.02762, 1.51857
Dipole moment mu (Debye): 2.7497
Isotropic polarizability alpha (Bohr^3): 73.96
HOMO energy (Hartree): -0.2175
LUMO energy (Hartree): -0.0065
HOMO-LUMO gap (Hartree): 0.211
Electronic spatial extent r2 (Bohr^2): 931.8847
Zero-point vibrational energy (Hartree): 0.149443
Internal energy at 0 K (Hartree): -398.070625
Internal energy at 298.15 K (Hartree): -398.063108
Enthalpy at 298.15 K (Hartree): -398.062164
Free energy at 298.15 K (Hartree): -398.102004
Heat capacity at 298.15 K (cal/mol K): 30.384
Atomization energy at 0 K (kcal/mol): -1716.835131077
Atomization energy at 298.15 K (kcal/mol): -1728.11586037
Atomization enthalpy at 298.15 K (kcal/mol): -1738.191772383
Atomization free energy at 298.15 K (kcal/mol): -1593.288021612