Molecule SMILES: CC1CC(C)N1CC#N
Rotational constants A, B, C (GHz): 2.39802, 1.19302, 0.88202
Dipole moment mu (Debye): 4.2987
Isotropic polarizability alpha (Bohr^3): 84.3
HOMO energy (Hartree): -0.2371
LUMO energy (Hartree): 0.0252
HOMO-LUMO gap (Hartree): 0.2623
Electronic spatial extent r2 (Bohr^2): 1369.9253
Zero-point vibrational energy (Hartree): 0.181341
Internal energy at 0 K (Hartree): -383.272485
Internal energy at 298.15 K (Hartree): -383.262665
Enthalpy at 298.15 K (Hartree): -383.261721
Free energy at 298.15 K (Hartree): -383.307542
Heat capacity at 298.15 K (cal/mol K): 35.84
Atomization energy at 0 K (kcal/mol): -1991.7656492471
Atomization energy at 298.15 K (kcal/mol): -2004.2675110541
Atomization enthalpy at 298.15 K (kcal/mol): -2016.122411082
Atomization free energy at 298.15 K (kcal/mol): -1850.7781821451