Molecule SMILES: CC1CC2CC(C#N)N12
Rotational constants A, B, C (GHz): 2.58705, 1.60453, 1.17412
Dipole moment mu (Debye): 3.7501
Isotropic polarizability alpha (Bohr^3): 79.04
HOMO energy (Hartree): -0.2262
LUMO energy (Hartree): 0.0092
HOMO-LUMO gap (Hartree): 0.2355
Electronic spatial extent r2 (Bohr^2): 1082.876
Zero-point vibrational energy (Hartree): 0.160273
Internal energy at 0 K (Hartree): -382.036151
Internal energy at 298.15 K (Hartree): -382.027928
Enthalpy at 298.15 K (Hartree): -382.026984
Free energy at 298.15 K (Hartree): -382.069472
Heat capacity at 298.15 K (cal/mol K): 31.441
Atomization energy at 0 K (kcal/mol): -1843.8065571551
Atomization energy at 298.15 K (kcal/mol): -1855.5334453471
Atomization enthalpy at 298.15 K (kcal/mol): -1866.202353365
Atomization free energy at 298.15 K (kcal/mol): -1715.1006962011