Molecule SMILES: CC(NCC#N)C1CC1
Rotational constants A, B, C (GHz): 4.03769, 0.71045, 0.65144
Dipole moment mu (Debye): 4.4297
Isotropic polarizability alpha (Bohr^3): 84.15
HOMO energy (Hartree): -0.2419
LUMO energy (Hartree): 0.0261
HOMO-LUMO gap (Hartree): 0.268
Electronic spatial extent r2 (Bohr^2): 1736.2963
Zero-point vibrational energy (Hartree): 0.182244
Internal energy at 0 K (Hartree): -383.256687
Internal energy at 298.15 K (Hartree): -383.246738
Enthalpy at 298.15 K (Hartree): -383.245794
Free energy at 298.15 K (Hartree): -383.292566
Heat capacity at 298.15 K (cal/mol K): 36.13
Atomization energy at 0 K (kcal/mol): -1981.852262065
Atomization energy at 298.15 K (kcal/mol): -1994.273175211
Atomization enthalpy at 298.15 K (kcal/mol): -2006.128075239
Atomization free energy at 298.15 K (kcal/mol): -1841.3806073611