Molecule SMILES: CC1OCCC1C#N
Rotational constants A, B, C (GHz): 2.78856, 2.04194, 1.41602
Dipole moment mu (Debye): 4.129
Isotropic polarizability alpha (Bohr^3): 68.07
HOMO energy (Hartree): -0.2691
LUMO energy (Hartree): 0.0265
HOMO-LUMO gap (Hartree): 0.2956
Electronic spatial extent r2 (Bohr^2): 914.383
Zero-point vibrational energy (Hartree): 0.143277
Internal energy at 0 K (Hartree): -363.88931
Internal energy at 298.15 K (Hartree): -363.88144
Enthalpy at 298.15 K (Hartree): -363.880496
Free energy at 298.15 K (Hartree): -363.922518
Heat capacity at 298.15 K (cal/mol K): 28.34
Atomization energy at 0 K (kcal/mol): -1667.7814975291
Atomization energy at 298.15 K (kcal/mol): -1677.952163401
Atomization enthalpy at 298.15 K (kcal/mol): -1687.435706918
Atomization free energy at 298.15 K (kcal/mol): -1554.869410596