Molecule SMILES: CN1C2C3NC3C12C#N
Rotational constants A, B, C (GHz): 2.80712, 1.5387, 1.2309
Dipole moment mu (Debye): 5.0607
Isotropic polarizability alpha (Bohr^3): 74.68
HOMO energy (Hartree): -0.2297
LUMO energy (Hartree): -0.0012
HOMO-LUMO gap (Hartree): 0.2285
Electronic spatial extent r2 (Bohr^2): 1030.011
Zero-point vibrational energy (Hartree): 0.123736
Internal energy at 0 K (Hartree): -396.822839
Internal energy at 298.15 K (Hartree): -396.814934
Enthalpy at 298.15 K (Hartree): -396.813989
Free energy at 298.15 K (Hartree): -396.855245
Heat capacity at 298.15 K (cal/mol K): 30.016
Atomization energy at 0 K (kcal/mol): -1561.689805917
Atomization energy at 298.15 K (kcal/mol): -1570.94995623
Atomization enthalpy at 298.15 K (kcal/mol): -1579.839248724
Atomization free energy at 298.15 K (kcal/mol): -1452.158109967