Molecule SMILES: CC1N2CC2C1(C)C#N
Rotational constants A, B, C (GHz): 2.46178, 1.41556, 1.29735
Dipole moment mu (Debye): 4.2783
Isotropic polarizability alpha (Bohr^3): 79.09
HOMO energy (Hartree): -0.2499
LUMO energy (Hartree): 0.0298
HOMO-LUMO gap (Hartree): 0.2798
Electronic spatial extent r2 (Bohr^2): 1097.2108
Zero-point vibrational energy (Hartree): 0.158904
Internal energy at 0 K (Hartree): -382.042298
Internal energy at 298.15 K (Hartree): -382.033475
Enthalpy at 298.15 K (Hartree): -382.032531
Free energy at 298.15 K (Hartree): -382.075269
Heat capacity at 298.15 K (cal/mol K): 33.601
Atomization energy at 0 K (kcal/mol): -1847.6638549781
Atomization energy at 298.15 K (kcal/mol): -1859.0142377701
Atomization enthalpy at 298.15 K (kcal/mol): -1869.683145788
Atomization free energy at 298.15 K (kcal/mol): -1718.738365874