Molecule SMILES: O=CC1C2OC2C1C#N
Rotational constants A, B, C (GHz): 2.07657, 1.7112, 1.11746
Dipole moment mu (Debye): 5.3508
Isotropic polarizability alpha (Bohr^3): 66.06
HOMO energy (Hartree): -0.2623
LUMO energy (Hartree): -0.0476
HOMO-LUMO gap (Hartree): 0.2147
Electronic spatial extent r2 (Bohr^2): 1055.0292
Zero-point vibrational energy (Hartree): 0.099625
Internal energy at 0 K (Hartree): -436.65441
Internal energy at 298.15 K (Hartree): -436.646538
Enthalpy at 298.15 K (Hartree): -436.645594
Free energy at 298.15 K (Hartree): -436.687762
Heat capacity at 298.15 K (cal/mol K): 27.955
Atomization energy at 0 K (kcal/mol): -1480.5409695461
Atomization energy at 298.15 K (kcal/mol): -1488.0447221681
Atomization enthalpy at 298.15 K (kcal/mol): -1495.748650161
Atomization free energy at 298.15 K (kcal/mol): -1385.0780253761