Molecule SMILES: CN1CC2(CC2)C1C#N
Rotational constants A, B, C (GHz): 1.97498, 1.68883, 1.02534
Dipole moment mu (Debye): 4.3302
Isotropic polarizability alpha (Bohr^3): 81.33
HOMO energy (Hartree): -0.2358
LUMO energy (Hartree): 0.0124
HOMO-LUMO gap (Hartree): 0.2482
Electronic spatial extent r2 (Bohr^2): 1200.9151
Zero-point vibrational energy (Hartree): 0.158874
Internal energy at 0 K (Hartree): -382.04177
Internal energy at 298.15 K (Hartree): -382.032946
Enthalpy at 298.15 K (Hartree): -382.032001
Free energy at 298.15 K (Hartree): -382.075315
Heat capacity at 298.15 K (cal/mol K): 32.923
Atomization energy at 0 K (kcal/mol): -1847.332530226
Atomization energy at 298.15 K (kcal/mol): -1858.682285509
Atomization enthalpy at 298.15 K (kcal/mol): -1869.350566018
Atomization free energy at 298.15 K (kcal/mol): -1718.767231288