Molecule SMILES: CC1(CC1)C1NC1C#N
Rotational constants A, B, C (GHz): 2.74977, 1.20774, 1.06245
Dipole moment mu (Debye): 4.5928
Isotropic polarizability alpha (Bohr^3): 80.59
HOMO energy (Hartree): -0.2629
LUMO energy (Hartree): 0.0153
HOMO-LUMO gap (Hartree): 0.2782
Electronic spatial extent r2 (Bohr^2): 1211.7551
Zero-point vibrational energy (Hartree): 0.159197
Internal energy at 0 K (Hartree): -382.043863
Internal energy at 298.15 K (Hartree): -382.034944
Enthalpy at 298.15 K (Hartree): -382.034
Free energy at 298.15 K (Hartree): -382.077797
Heat capacity at 298.15 K (cal/mol K): 33.599
Atomization energy at 0 K (kcal/mol): -1848.645906563
Atomization energy at 298.15 K (kcal/mol): -1859.9360484911
Atomization enthalpy at 298.15 K (kcal/mol): -1870.604956509
Atomization free energy at 298.15 K (kcal/mol): -1720.324708626