Molecule SMILES: CC1CN2C=NC(N)=C12
Rotational constants A, B, C (GHz): 2.73767, 1.53748, 1.04982
Dipole moment mu (Debye): 3.3537
Isotropic polarizability alpha (Bohr^3): 80.65
HOMO energy (Hartree): -0.1787
LUMO energy (Hartree): 0.0439
HOMO-LUMO gap (Hartree): 0.2227
Electronic spatial extent r2 (Bohr^2): 1147.3166
Zero-point vibrational energy (Hartree): 0.150015
Internal energy at 0 K (Hartree): -398.132114
Internal energy at 298.15 K (Hartree): -398.123837
Enthalpy at 298.15 K (Hartree): -398.122893
Free energy at 298.15 K (Hartree): -398.16512
Heat capacity at 298.15 K (cal/mol K): 31.118
Atomization energy at 0 K (kcal/mol): -1755.420031978
Atomization energy at 298.15 K (kcal/mol): -1766.223854431
Atomization enthalpy at 298.15 K (kcal/mol): -1776.299766444
Atomization free energy at 298.15 K (kcal/mol): -1632.893879656