Molecule SMILES: CC1C(CCC#N)N1C
Rotational constants A, B, C (GHz): 3.24614, 0.77684, 0.73353
Dipole moment mu (Debye): 3.4039
Isotropic polarizability alpha (Bohr^3): 83.93
HOMO energy (Hartree): -0.2278
LUMO energy (Hartree): 0.0335
HOMO-LUMO gap (Hartree): 0.2613
Electronic spatial extent r2 (Bohr^2): 1619.9028
Zero-point vibrational energy (Hartree): 0.181215
Internal energy at 0 K (Hartree): -383.257063
Internal energy at 298.15 K (Hartree): -383.246788
Enthalpy at 298.15 K (Hartree): -383.245844
Free energy at 298.15 K (Hartree): -383.293003
Heat capacity at 298.15 K (cal/mol K): 36.628
Atomization energy at 0 K (kcal/mol): -1982.0882054491
Atomization energy at 298.15 K (kcal/mol): -1994.3045506611
Atomization enthalpy at 298.15 K (kcal/mol): -2006.159450689
Atomization free energy at 298.15 K (kcal/mol): -1841.6548287941