Molecule SMILES: NC12CC1C1NC21C#N
Rotational constants A, B, C (GHz): 2.74161, 1.66141, 1.20119
Dipole moment mu (Debye): 2.4372
Isotropic polarizability alpha (Bohr^3): 74.65
HOMO energy (Hartree): -0.2328
LUMO energy (Hartree): 0.0029
HOMO-LUMO gap (Hartree): 0.2357
Electronic spatial extent r2 (Bohr^2): 1016.0727
Zero-point vibrational energy (Hartree): 0.125133
Internal energy at 0 K (Hartree): -396.849789
Internal energy at 298.15 K (Hartree): -396.842095
Enthalpy at 298.15 K (Hartree): -396.841151
Free energy at 298.15 K (Hartree): -396.881686
Heat capacity at 298.15 K (cal/mol K): 30.411
Atomization energy at 0 K (kcal/mol): -1578.601173467
Atomization energy at 298.15 K (kcal/mol): -1587.993728179
Atomization enthalpy at 298.15 K (kcal/mol): -1596.883648182
Atomization free energy at 298.15 K (kcal/mol): -1468.750075436