Molecule SMILES: CC1CC(C#N)N2CC12
Rotational constants A, B, C (GHz): 3.28109, 1.2216, 1.04518
Dipole moment mu (Debye): 4.7083
Isotropic polarizability alpha (Bohr^3): 78.93
HOMO energy (Hartree): -0.2522
LUMO energy (Hartree): 0.0246
HOMO-LUMO gap (Hartree): 0.2768
Electronic spatial extent r2 (Bohr^2): 1189.1483
Zero-point vibrational energy (Hartree): 0.161035
Internal energy at 0 K (Hartree): -382.071548
Internal energy at 298.15 K (Hartree): -382.063375
Enthalpy at 298.15 K (Hartree): -382.062431
Free energy at 298.15 K (Hartree): -382.104262
Heat capacity at 298.15 K (cal/mol K): 31.455
Atomization energy at 0 K (kcal/mol): -1866.018493228
Atomization energy at 298.15 K (kcal/mol): -1877.7767568701
Atomization enthalpy at 298.15 K (kcal/mol): -1888.445664888
Atomization free energy at 298.15 K (kcal/mol): -1736.9317343111