Molecule SMILES: O=CC1C2OC1C2C#N
Rotational constants A, B, C (GHz): 2.97569, 1.21017, 0.94745
Dipole moment mu (Debye): 3.1704
Isotropic polarizability alpha (Bohr^3): 67.3
HOMO energy (Hartree): -0.259
LUMO energy (Hartree): -0.049
HOMO-LUMO gap (Hartree): 0.2099
Electronic spatial extent r2 (Bohr^2): 1169.9221
Zero-point vibrational energy (Hartree): 0.099738
Internal energy at 0 K (Hartree): -436.623544
Internal energy at 298.15 K (Hartree): -436.615958
Enthalpy at 298.15 K (Hartree): -436.615014
Free energy at 298.15 K (Hartree): -436.656262
Heat capacity at 298.15 K (cal/mol K): 27.607
Atomization energy at 0 K (kcal/mol): -1461.1722767521
Atomization energy at 298.15 K (kcal/mol): -1468.855496948
Atomization enthalpy at 298.15 K (kcal/mol): -1476.559424941
Atomization free energy at 298.15 K (kcal/mol): -1365.311491876