Molecule SMILES: CC(C)CN1CC1C#N
Rotational constants A, B, C (GHz): 2.92871, 0.92931, 0.77901
Dipole moment mu (Debye): 3.2132
Isotropic polarizability alpha (Bohr^3): 84.38
HOMO energy (Hartree): -0.2553
LUMO energy (Hartree): 0.0131
HOMO-LUMO gap (Hartree): 0.2685
Electronic spatial extent r2 (Bohr^2): 1520.9855
Zero-point vibrational energy (Hartree): 0.181189
Internal energy at 0 K (Hartree): -383.259999
Internal energy at 298.15 K (Hartree): -383.249999
Enthalpy at 298.15 K (Hartree): -383.249055
Free energy at 298.15 K (Hartree): -383.2955
Heat capacity at 298.15 K (cal/mol K): 36.381
Atomization energy at 0 K (kcal/mol): -1983.930571873
Atomization energy at 298.15 K (kcal/mol): -1996.3194820601
Atomization enthalpy at 298.15 K (kcal/mol): -2008.174382088
Atomization free energy at 298.15 K (kcal/mol): -1843.221718767