Molecule SMILES: NC1C2CC2NC1C#N
Rotational constants A, B, C (GHz): 2.32049, 1.68862, 1.34616
Dipole moment mu (Debye): 4.1261
Isotropic polarizability alpha (Bohr^3): 74.05
HOMO energy (Hartree): -0.2248
LUMO energy (Hartree): 0.0218
HOMO-LUMO gap (Hartree): 0.2466
Electronic spatial extent r2 (Bohr^2): 1017.4775
Zero-point vibrational energy (Hartree): 0.150503
Internal energy at 0 K (Hartree): -398.113521
Internal energy at 298.15 K (Hartree): -398.105482
Enthalpy at 298.15 K (Hartree): -398.104537
Free energy at 298.15 K (Hartree): -398.145933
Heat capacity at 298.15 K (cal/mol K): 31.369
Atomization energy at 0 K (kcal/mol): -1743.752757141
Atomization energy at 298.15 K (kcal/mol): -1754.705926736
Atomization enthalpy at 298.15 K (kcal/mol): -1764.78121124
Atomization free energy at 298.15 K (kcal/mol): -1620.853864473