Molecule SMILES: NCC1NC=NC1C#N
Rotational constants A, B, C (GHz): 2.22094, 1.5589, 1.01219
Dipole moment mu (Debye): 5.3635
Isotropic polarizability alpha (Bohr^3): 72.95
HOMO energy (Hartree): -0.2392
LUMO energy (Hartree): 0.0083
HOMO-LUMO gap (Hartree): 0.2475
Electronic spatial extent r2 (Bohr^2): 1154.151
Zero-point vibrational energy (Hartree): 0.138891
Internal energy at 0 K (Hartree): -414.201068
Internal energy at 298.15 K (Hartree): -414.192684
Enthalpy at 298.15 K (Hartree): -414.19174
Free energy at 298.15 K (Hartree): -414.234428
Heat capacity at 298.15 K (cal/mol K): 30.824
Atomization energy at 0 K (kcal/mol): -1650.08511622
Atomization energy at 298.15 K (kcal/mol): -1659.932614957
Atomization enthalpy at 298.15 K (kcal/mol): -1669.415530965
Atomization free energy at 298.15 K (kcal/mol): -1534.158476051