Molecule SMILES: C1C2CN=C3NCC3N12
Rotational constants A, B, C (GHz): 3.00595, 1.8584, 1.36889
Dipole moment mu (Debye): 1.4828
Isotropic polarizability alpha (Bohr^3): 76.38
HOMO energy (Hartree): -0.2158
LUMO energy (Hartree): 0.0241
HOMO-LUMO gap (Hartree): 0.2399
Electronic spatial extent r2 (Bohr^2): 951.1623
Zero-point vibrational energy (Hartree): 0.15152
Internal energy at 0 K (Hartree): -398.088952
Internal energy at 298.15 K (Hartree): -398.082128
Enthalpy at 298.15 K (Hartree): -398.081184
Free energy at 298.15 K (Hartree): -398.11984
Heat capacity at 298.15 K (cal/mol K): 27.988
Atomization energy at 0 K (kcal/mol): -1728.33548852
Atomization energy at 298.15 K (kcal/mol): -1740.0510815501
Atomization enthalpy at 298.15 K (kcal/mol): -1750.126993563
Atomization free energy at 298.15 K (kcal/mol): -1604.480272136