Molecule SMILES: CC1CCN(C)C1C#N
Rotational constants A, B, C (GHz): 1.95015, 1.72832, 1.00953
Dipole moment mu (Debye): 4.2977
Isotropic polarizability alpha (Bohr^3): 83.38
HOMO energy (Hartree): -0.228
LUMO energy (Hartree): 0.0317
HOMO-LUMO gap (Hartree): 0.2597
Electronic spatial extent r2 (Bohr^2): 1229.5827
Zero-point vibrational energy (Hartree): 0.183206
Internal energy at 0 K (Hartree): -383.290547
Internal energy at 298.15 K (Hartree): -383.281152
Enthalpy at 298.15 K (Hartree): -383.280208
Free energy at 298.15 K (Hartree): -383.325765
Heat capacity at 298.15 K (cal/mol K): 34.714
Atomization energy at 0 K (kcal/mol): -2003.099716805
Atomization energy at 298.15 K (kcal/mol): -2015.8682699371
Atomization enthalpy at 298.15 K (kcal/mol): -2027.723169965
Atomization free energy at 298.15 K (kcal/mol): -1862.213278652