Molecule SMILES: CC(C)(C)N1CC1C#N
Rotational constants A, B, C (GHz): 2.5235, 1.29562, 1.11545
Dipole moment mu (Debye): 3.1004
Isotropic polarizability alpha (Bohr^3): 83.72
HOMO energy (Hartree): -0.2474
LUMO energy (Hartree): 0.0139
HOMO-LUMO gap (Hartree): 0.2613
Electronic spatial extent r2 (Bohr^2): 1207.8731
Zero-point vibrational energy (Hartree): 0.180196
Internal energy at 0 K (Hartree): -383.259833
Internal energy at 298.15 K (Hartree): -383.249848
Enthalpy at 298.15 K (Hartree): -383.248904
Free energy at 298.15 K (Hartree): -383.294142
Heat capacity at 298.15 K (cal/mol K): 37.686
Atomization energy at 0 K (kcal/mol): -1983.826405379
Atomization energy at 298.15 K (kcal/mol): -1996.2247282011
Atomization enthalpy at 298.15 K (kcal/mol): -2008.079628229
Atomization free energy at 298.15 K (kcal/mol): -1842.3695615451