Molecule SMILES: CC1(C)CNC1(C)C#N
Rotational constants A, B, C (GHz): 2.16134, 1.48855, 1.34486
Dipole moment mu (Debye): 3.0808
Isotropic polarizability alpha (Bohr^3): 82.6
HOMO energy (Hartree): -0.2482
LUMO energy (Hartree): 0.0243
HOMO-LUMO gap (Hartree): 0.2725
Electronic spatial extent r2 (Bohr^2): 1122.9117
Zero-point vibrational energy (Hartree): 0.18128
Internal energy at 0 K (Hartree): -383.275791
Internal energy at 298.15 K (Hartree): -383.265962
Enthalpy at 298.15 K (Hartree): -383.265017
Free energy at 298.15 K (Hartree): -383.309623
Heat capacity at 298.15 K (cal/mol K): 37.338
Atomization energy at 0 K (kcal/mol): -1993.8401940011
Atomization energy at 298.15 K (kcal/mol): -2006.3364082271
Atomization enthalpy at 298.15 K (kcal/mol): -2018.190680746
Atomization free energy at 298.15 K (kcal/mol): -1852.084028374