Molecule SMILES: O=CC1OC1CC#N
Rotational constants A, B, C (GHz): 6.15868, 0.99411, 0.90871
Dipole moment mu (Debye): 2.0974
Isotropic polarizability alpha (Bohr^3): 60.27
HOMO energy (Hartree): -0.2801
LUMO energy (Hartree): -0.0627
HOMO-LUMO gap (Hartree): 0.2174
Electronic spatial extent r2 (Bohr^2): 1176.6582
Zero-point vibrational energy (Hartree): 0.093486
Internal energy at 0 K (Hartree): -398.591132
Internal energy at 298.15 K (Hartree): -398.583323
Enthalpy at 298.15 K (Hartree): -398.582379
Free energy at 298.15 K (Hartree): -398.62438
Heat capacity at 298.15 K (cal/mol K): 26.552
Atomization energy at 0 K (kcal/mol): -1344.6815059921
Atomization energy at 298.15 K (kcal/mol): -1351.335611428
Atomization enthalpy at 298.15 K (kcal/mol): -1358.447170925
Atomization free energy at 298.15 K (kcal/mol): -1258.280419291