Molecule SMILES: CCN(C)C1CC1C#N
Rotational constants A, B, C (GHz): 2.15552, 1.30696, 0.93114
Dipole moment mu (Debye): 4.3932
Isotropic polarizability alpha (Bohr^3): 84.77
HOMO energy (Hartree): -0.2141
LUMO energy (Hartree): 0.0298
HOMO-LUMO gap (Hartree): 0.2439
Electronic spatial extent r2 (Bohr^2): 1331.5932
Zero-point vibrational energy (Hartree): 0.181678
Internal energy at 0 K (Hartree): -383.25253
Internal energy at 298.15 K (Hartree): -383.242491
Enthalpy at 298.15 K (Hartree): -383.241546
Free energy at 298.15 K (Hartree): -383.288097
Heat capacity at 298.15 K (cal/mol K): 36.442
Atomization energy at 0 K (kcal/mol): -1979.243707152
Atomization energy at 298.15 K (kcal/mol): -1991.608144488
Atomization enthalpy at 298.15 K (kcal/mol): -2003.462417007
Atomization free energy at 298.15 K (kcal/mol): -1838.57626964