Molecule SMILES: O=CC1OC1(C#N)C#N
Rotational constants A, B, C (GHz): 2.40682, 1.27626, 0.98314
Dipole moment mu (Debye): 1.9732
Isotropic polarizability alpha (Bohr^3): 62.77
HOMO energy (Hartree): -0.3031
LUMO energy (Hartree): -0.0962
HOMO-LUMO gap (Hartree): 0.2069
Electronic spatial extent r2 (Bohr^2): 1140.5023
Zero-point vibrational energy (Hartree): 0.062899
Internal energy at 0 K (Hartree): -451.525145
Internal energy at 298.15 K (Hartree): -451.516862
Enthalpy at 298.15 K (Hartree): -451.515918
Free energy at 298.15 K (Hartree): -451.558787
Heat capacity at 298.15 K (cal/mol K): 28.058
Atomization energy at 0 K (kcal/mol): -1251.1644672311
Atomization energy at 298.15 K (kcal/mol): -1255.744027913
Atomization enthalpy at 298.15 K (kcal/mol): -1261.668967891
Atomization free energy at 298.15 K (kcal/mol): -1175.63183641