Molecule SMILES: CC1(C#N)C2OC1C2=O
Rotational constants A, B, C (GHz): 2.39893, 1.82502, 1.18432
Dipole moment mu (Debye): 3.8648
Isotropic polarizability alpha (Bohr^3): 66.66
HOMO energy (Hartree): -0.2803
LUMO energy (Hartree): -0.0378
HOMO-LUMO gap (Hartree): 0.2425
Electronic spatial extent r2 (Bohr^2): 997.1017
Zero-point vibrational energy (Hartree): 0.098902
Internal energy at 0 K (Hartree): -436.631875
Internal energy at 298.15 K (Hartree): -436.624034
Enthalpy at 298.15 K (Hartree): -436.62309
Free energy at 298.15 K (Hartree): -436.664184
Heat capacity at 298.15 K (cal/mol K): 29.142
Atomization energy at 0 K (kcal/mol): -1466.400054231
Atomization energy at 298.15 K (kcal/mol): -1473.923259632
Atomization enthalpy at 298.15 K (kcal/mol): -1481.627187625
Atomization free energy at 298.15 K (kcal/mol): -1370.282618174