Molecule SMILES: CC1=CCC(N)(C1)C#N
Rotational constants A, B, C (GHz): 3.23135, 1.07422, 1.04056
Dipole moment mu (Debye): 4.7582
Isotropic polarizability alpha (Bohr^3): 82
HOMO energy (Hartree): -0.2506
LUMO energy (Hartree): 0.0105
HOMO-LUMO gap (Hartree): 0.2612
Electronic spatial extent r2 (Bohr^2): 1255.1766
Zero-point vibrational energy (Hartree): 0.159589
Internal energy at 0 K (Hartree): -382.099008
Internal energy at 298.15 K (Hartree): -382.089951
Enthalpy at 298.15 K (Hartree): -382.089007
Free energy at 298.15 K (Hartree): -382.132491
Heat capacity at 298.15 K (cal/mol K): 34.324
Atomization energy at 0 K (kcal/mol): -1883.2498903681
Atomization energy at 298.15 K (kcal/mol): -1894.453436054
Atomization enthalpy at 298.15 K (kcal/mol): -1905.122344072
Atomization free energy at 298.15 K (kcal/mol): -1754.6456858721