Molecule SMILES: CN(C)C(C#N)C1CO1
Rotational constants A, B, C (GHz): 2.37489, 1.33014, 1.08036
Dipole moment mu (Debye): 3.6255
Isotropic polarizability alpha (Bohr^3): 75.84
HOMO energy (Hartree): -0.238
LUMO energy (Hartree): 0.0254
HOMO-LUMO gap (Hartree): 0.2634
Electronic spatial extent r2 (Bohr^2): 1206.2474
Zero-point vibrational energy (Hartree): 0.157665
Internal energy at 0 K (Hartree): -419.174803
Internal energy at 298.15 K (Hartree): -419.165068
Enthalpy at 298.15 K (Hartree): -419.164124
Free energy at 298.15 K (Hartree): -419.209537
Heat capacity at 298.15 K (cal/mol K): 34.676
Atomization energy at 0 K (kcal/mol): -1794.13608226
Atomization energy at 298.15 K (kcal/mol): -1804.9135493351
Atomization enthalpy at 298.15 K (kcal/mol): -1815.582457353
Atomization free energy at 298.15 K (kcal/mol): -1666.060867851