Molecule SMILES: CC1(CC#N)CC2NC12
Rotational constants A, B, C (GHz): 3.74045, 1.08563, 1.01856
Dipole moment mu (Debye): 4.6687
Isotropic polarizability alpha (Bohr^3): 79.17
HOMO energy (Hartree): -0.2423
LUMO energy (Hartree): 0.033
HOMO-LUMO gap (Hartree): 0.2753
Electronic spatial extent r2 (Bohr^2): 1215.2121
Zero-point vibrational energy (Hartree): 0.159435
Internal energy at 0 K (Hartree): -382.044061
Internal energy at 298.15 K (Hartree): -382.035493
Enthalpy at 298.15 K (Hartree): -382.034549
Free energy at 298.15 K (Hartree): -382.07722
Heat capacity at 298.15 K (cal/mol K): 32.802
Atomization energy at 0 K (kcal/mol): -1848.770153345
Atomization energy at 298.15 K (kcal/mol): -1860.280550932
Atomization enthalpy at 298.15 K (kcal/mol): -1870.94945895
Atomization free energy at 298.15 K (kcal/mol): -1719.962635933