Molecule SMILES: CC1N=CN2CC12C#N
Rotational constants A, B, C (GHz): 2.56602, 1.6265, 1.25317
Dipole moment mu (Debye): 3.5332
Isotropic polarizability alpha (Bohr^3): 73.73
HOMO energy (Hartree): -0.2696
LUMO energy (Hartree): -0.0251
HOMO-LUMO gap (Hartree): 0.2444
Electronic spatial extent r2 (Bohr^2): 1021.4169
Zero-point vibrational energy (Hartree): 0.125366
Internal energy at 0 K (Hartree): -396.924946
Internal energy at 298.15 K (Hartree): -396.917211
Enthalpy at 298.15 K (Hartree): -396.916267
Free energy at 298.15 K (Hartree): -396.957108
Heat capacity at 298.15 K (cal/mol K): 29.249
Atomization energy at 0 K (kcal/mol): -1625.76286738
Atomization energy at 298.15 K (kcal/mol): -1635.129694223
Atomization enthalpy at 298.15 K (kcal/mol): -1644.019614226
Atomization free energy at 298.15 K (kcal/mol): -1516.078059234