Molecule SMILES: CC(OCCO)C#N
Rotational constants A, B, C (GHz): 2.7464, 1.69072, 1.15779
Dipole moment mu (Debye): 3.1141
Isotropic polarizability alpha (Bohr^3): 65.41
HOMO energy (Hartree): -0.2615
LUMO energy (Hartree): 0.0144
HOMO-LUMO gap (Hartree): 0.2758
Electronic spatial extent r2 (Bohr^2): 1044.7043
Zero-point vibrational energy (Hartree): 0.140227
Internal energy at 0 K (Hartree): -400.997799
Internal energy at 298.15 K (Hartree): -400.988621
Enthalpy at 298.15 K (Hartree): -400.987676
Free energy at 298.15 K (Hartree): -401.032018
Heat capacity at 298.15 K (cal/mol K): 32.096
Atomization energy at 0 K (kcal/mol): -1599.183468667
Atomization energy at 298.15 K (kcal/mol): -1608.532725258
Atomization enthalpy at 298.15 K (kcal/mol): -1618.015641266
Atomization free energy at 298.15 K (kcal/mol): -1486.649769661