Molecule SMILES: CC1OCC1CC#N
Rotational constants A, B, C (GHz): 4.29361, 1.25608, 1.05343
Dipole moment mu (Debye): 3.4338
Isotropic polarizability alpha (Bohr^3): 68.45
HOMO energy (Hartree): -0.2591
LUMO energy (Hartree): 0.0292
HOMO-LUMO gap (Hartree): 0.2883
Electronic spatial extent r2 (Bohr^2): 1103.9012
Zero-point vibrational energy (Hartree): 0.141899
Internal energy at 0 K (Hartree): -363.861922
Internal energy at 298.15 K (Hartree): -363.853674
Enthalpy at 298.15 K (Hartree): -363.85273
Free energy at 298.15 K (Hartree): -363.89531
Heat capacity at 298.15 K (cal/mol K): 29.188
Atomization energy at 0 K (kcal/mol): -1650.595281037
Atomization energy at 298.15 K (kcal/mol): -1660.528748507
Atomization enthalpy at 298.15 K (kcal/mol): -1670.012292024
Atomization free energy at 298.15 K (kcal/mol): -1537.796145724