Molecule SMILES: CN1C(C#N)C2CC12C
Rotational constants A, B, C (GHz): 3.11096, 1.35127, 1.13568
Dipole moment mu (Debye): 3.761
Isotropic polarizability alpha (Bohr^3): 80.12
HOMO energy (Hartree): -0.2278
LUMO energy (Hartree): 0.0153
HOMO-LUMO gap (Hartree): 0.2431
Electronic spatial extent r2 (Bohr^2): 1130.4335
Zero-point vibrational energy (Hartree): 0.158332
Internal energy at 0 K (Hartree): -382.042303
Internal energy at 298.15 K (Hartree): -382.033289
Enthalpy at 298.15 K (Hartree): -382.032345
Free energy at 298.15 K (Hartree): -382.075678
Heat capacity at 298.15 K (cal/mol K): 33.711
Atomization energy at 0 K (kcal/mol): -1847.666992523
Atomization energy at 298.15 K (kcal/mol): -1858.8975210961
Atomization enthalpy at 298.15 K (kcal/mol): -1869.566429114
Atomization free energy at 298.15 K (kcal/mol): -1718.995017055