Molecule SMILES: NC12CN3C1CC23C#N
Rotational constants A, B, C (GHz): 2.58652, 1.5782, 1.44988
Dipole moment mu (Debye): 4.1071
Isotropic polarizability alpha (Bohr^3): 75.28
HOMO energy (Hartree): -0.2515
LUMO energy (Hartree): 0.0027
HOMO-LUMO gap (Hartree): 0.2542
Electronic spatial extent r2 (Bohr^2): 975.0042
Zero-point vibrational energy (Hartree): 0.125291
Internal energy at 0 K (Hartree): -396.841634
Internal energy at 298.15 K (Hartree): -396.834114
Enthalpy at 298.15 K (Hartree): -396.83317
Free energy at 298.15 K (Hartree): -396.873406
Heat capacity at 298.15 K (cal/mol K): 29.44
Atomization energy at 0 K (kcal/mol): -1573.483837572
Atomization energy at 298.15 K (kcal/mol): -1582.98557885
Atomization enthalpy at 298.15 K (kcal/mol): -1591.875498853
Atomization free energy at 298.15 K (kcal/mol): -1463.554300916