Molecule SMILES: NC12CC1N1CC21C#N
Rotational constants A, B, C (GHz): 2.71042, 1.72058, 1.21774
Dipole moment mu (Debye): 3.8326
Isotropic polarizability alpha (Bohr^3): 73.88
HOMO energy (Hartree): -0.2448
LUMO energy (Hartree): -0.0053
HOMO-LUMO gap (Hartree): 0.2395
Electronic spatial extent r2 (Bohr^2): 1005.2833
Zero-point vibrational energy (Hartree): 0.124774
Internal energy at 0 K (Hartree): -396.845469
Internal energy at 298.15 K (Hartree): -396.837766
Enthalpy at 298.15 K (Hartree): -396.836822
Free energy at 298.15 K (Hartree): -396.87736
Heat capacity at 298.15 K (cal/mol K): 30.374
Atomization energy at 0 K (kcal/mol): -1575.890334587
Atomization energy at 298.15 K (kcal/mol): -1585.277241718
Atomization enthalpy at 298.15 K (kcal/mol): -1594.167161721
Atomization free energy at 298.15 K (kcal/mol): -1466.035471502