Molecule SMILES: CC1CN1C1CC1C#N
Rotational constants A, B, C (GHz): 2.22401, 1.47067, 1.14368
Dipole moment mu (Debye): 3.1836
Isotropic polarizability alpha (Bohr^3): 81.07
HOMO energy (Hartree): -0.2266
LUMO energy (Hartree): 0.0243
HOMO-LUMO gap (Hartree): 0.2509
Electronic spatial extent r2 (Bohr^2): 1151.8623
Zero-point vibrational energy (Hartree): 0.158866
Internal energy at 0 K (Hartree): -382.036369
Internal energy at 298.15 K (Hartree): -382.027405
Enthalpy at 298.15 K (Hartree): -382.026461
Free energy at 298.15 K (Hartree): -382.07028
Heat capacity at 298.15 K (cal/mol K): 33.399
Atomization energy at 0 K (kcal/mol): -1843.943354117
Atomization energy at 298.15 K (kcal/mol): -1855.2052581401
Atomization enthalpy at 298.15 K (kcal/mol): -1865.874166158
Atomization free energy at 298.15 K (kcal/mol): -1715.6077234731