Molecule SMILES: NC12CC1CNC2C#N
Rotational constants A, B, C (GHz): 2.24121, 1.61882, 1.30155
Dipole moment mu (Debye): 5.141
Isotropic polarizability alpha (Bohr^3): 74.39
HOMO energy (Hartree): -0.237
LUMO energy (Hartree): 0.0269
HOMO-LUMO gap (Hartree): 0.2639
Electronic spatial extent r2 (Bohr^2): 1052.4264
Zero-point vibrational energy (Hartree): 0.149808
Internal energy at 0 K (Hartree): -398.112396
Internal energy at 298.15 K (Hartree): -398.103958
Enthalpy at 298.15 K (Hartree): -398.103014
Free energy at 298.15 K (Hartree): -398.145673
Heat capacity at 298.15 K (cal/mol K): 31.892
Atomization energy at 0 K (kcal/mol): -1743.046809516
Atomization energy at 298.15 K (kcal/mol): -1753.74960302
Atomization enthalpy at 298.15 K (kcal/mol): -1763.825515033
Atomization free energy at 298.15 K (kcal/mol): -1620.690712133