Molecule SMILES: CCC1CN2N=NC=C12
Rotational constants A, B, C (GHz): 3.57269, 1.23165, 0.97403
Dipole moment mu (Debye): 5.4266
Isotropic polarizability alpha (Bohr^3): 78.38
HOMO energy (Hartree): -0.25
LUMO energy (Hartree): 0.0096
HOMO-LUMO gap (Hartree): 0.2596
Electronic spatial extent r2 (Bohr^2): 1216.0461
Zero-point vibrational energy (Hartree): 0.149493
Internal energy at 0 K (Hartree): -398.096865
Internal energy at 298.15 K (Hartree): -398.088924
Enthalpy at 298.15 K (Hartree): -398.08798
Free energy at 298.15 K (Hartree): -398.129876
Heat capacity at 298.15 K (cal/mol K): 29.329
Atomization energy at 0 K (kcal/mol): -1733.300967237
Atomization energy at 298.15 K (kcal/mol): -1744.3156327141
Atomization enthalpy at 298.15 K (kcal/mol): -1754.391544727
Atomization free energy at 298.15 K (kcal/mol): -1610.7779524601