Molecule SMILES: CCNC(C#N)C1CC1
Rotational constants A, B, C (GHz): 2.23805, 1.02968, 0.74692
Dipole moment mu (Debye): 3.2105
Isotropic polarizability alpha (Bohr^3): 84.27
HOMO energy (Hartree): -0.2447
LUMO energy (Hartree): 0.0329
HOMO-LUMO gap (Hartree): 0.2777
Electronic spatial extent r2 (Bohr^2): 1573.2686
Zero-point vibrational energy (Hartree): 0.182122
Internal energy at 0 K (Hartree): -383.263038
Internal energy at 298.15 K (Hartree): -383.252894
Enthalpy at 298.15 K (Hartree): -383.251949
Free energy at 298.15 K (Hartree): -383.299071
Heat capacity at 298.15 K (cal/mol K): 36.266
Atomization energy at 0 K (kcal/mol): -1985.837571724
Atomization energy at 298.15 K (kcal/mol): -1998.1361206151
Atomization enthalpy at 298.15 K (kcal/mol): -2009.990393134
Atomization free energy at 298.15 K (kcal/mol): -1845.4625534061