Molecule SMILES: CC1(C#N)C2CCCN12
Rotational constants A, B, C (GHz): 3.51365, 1.18767, 1.16256
Dipole moment mu (Debye): 5.4212
Isotropic polarizability alpha (Bohr^3): 79.84
HOMO energy (Hartree): -0.2473
LUMO energy (Hartree): 0.0282
HOMO-LUMO gap (Hartree): 0.2754
Electronic spatial extent r2 (Bohr^2): 1145.4521
Zero-point vibrational energy (Hartree): 0.160543
Internal energy at 0 K (Hartree): -382.070736
Internal energy at 298.15 K (Hartree): -382.062231
Enthalpy at 298.15 K (Hartree): -382.061287
Free energy at 298.15 K (Hartree): -382.103802
Heat capacity at 298.15 K (cal/mol K): 31.952
Atomization energy at 0 K (kcal/mol): -1865.50895592
Atomization energy at 298.15 K (kcal/mol): -1877.0588865741
Atomization enthalpy at 298.15 K (kcal/mol): -1887.727794592
Atomization free energy at 298.15 K (kcal/mol): -1736.643080171