Molecule SMILES: CNC(C#N)C1CC1C
Rotational constants A, B, C (GHz): 2.28179, 1.13938, 0.88056
Dipole moment mu (Debye): 3.0833
Isotropic polarizability alpha (Bohr^3): 83.69
HOMO energy (Hartree): -0.2448
LUMO energy (Hartree): 0.0319
HOMO-LUMO gap (Hartree): 0.2768
Electronic spatial extent r2 (Bohr^2): 1414.2092
Zero-point vibrational energy (Hartree): 0.181895
Internal energy at 0 K (Hartree): -383.261468
Internal energy at 298.15 K (Hartree): -383.251209
Enthalpy at 298.15 K (Hartree): -383.250265
Free energy at 298.15 K (Hartree): -383.297286
Heat capacity at 298.15 K (cal/mol K): 36.831
Atomization energy at 0 K (kcal/mol): -1984.852382594
Atomization energy at 298.15 K (kcal/mol): -1997.07876795
Atomization enthalpy at 298.15 K (kcal/mol): -2008.933667978
Atomization free energy at 298.15 K (kcal/mol): -1844.342449841