Molecule SMILES: CC1CCOC1C#N
Rotational constants A, B, C (GHz): 2.58988, 2.14486, 1.46493
Dipole moment mu (Debye): 4.1798
Isotropic polarizability alpha (Bohr^3): 67.43
HOMO energy (Hartree): -0.275
LUMO energy (Hartree): 0.0205
HOMO-LUMO gap (Hartree): 0.2955
Electronic spatial extent r2 (Bohr^2): 904.5739
Zero-point vibrational energy (Hartree): 0.143098
Internal energy at 0 K (Hartree): -363.884885
Internal energy at 298.15 K (Hartree): -363.876985
Enthalpy at 298.15 K (Hartree): -363.876041
Free energy at 298.15 K (Hartree): -363.917455
Heat capacity at 298.15 K (cal/mol K): 28.523
Atomization energy at 0 K (kcal/mol): -1665.0047702041
Atomization energy at 298.15 K (kcal/mol): -1675.156610806
Atomization enthalpy at 298.15 K (kcal/mol): -1684.640154323
Atomization free energy at 298.15 K (kcal/mol): -1551.6923325291