Molecule SMILES: CC1N2CC1(C)C2C#N
Rotational constants A, B, C (GHz): 2.37272, 1.38645, 1.24796
Dipole moment mu (Debye): 4.5106
Isotropic polarizability alpha (Bohr^3): 80.9
HOMO energy (Hartree): -0.2483
LUMO energy (Hartree): 0.0067
HOMO-LUMO gap (Hartree): 0.255
Electronic spatial extent r2 (Bohr^2): 1132.6531
Zero-point vibrational energy (Hartree): 0.159024
Internal energy at 0 K (Hartree): -382.012912
Internal energy at 298.15 K (Hartree): -382.004172
Enthalpy at 298.15 K (Hartree): -382.003228
Free energy at 298.15 K (Hartree): -382.045999
Heat capacity at 298.15 K (cal/mol K): 33.148
Atomization energy at 0 K (kcal/mol): -1829.223875504
Atomization energy at 298.15 K (kcal/mol): -1840.626341543
Atomization enthalpy at 298.15 K (kcal/mol): -1851.295249561
Atomization free energy at 298.15 K (kcal/mol): -1700.371177444