Molecule SMILES: CC1C(OC1C#N)C=O
Rotational constants A, B, C (GHz): 3.37603, 1.09811, 0.90244
Dipole moment mu (Debye): 4.2053
Isotropic polarizability alpha (Bohr^3): 70.37
HOMO energy (Hartree): -0.2667
LUMO energy (Hartree): -0.0474
HOMO-LUMO gap (Hartree): 0.2193
Electronic spatial extent r2 (Bohr^2): 1248.9997
Zero-point vibrational energy (Hartree): 0.122147
Internal energy at 0 K (Hartree): -437.880376
Internal energy at 298.15 K (Hartree): -437.871388
Enthalpy at 298.15 K (Hartree): -437.870443
Free energy at 298.15 K (Hartree): -437.915382
Heat capacity at 298.15 K (cal/mol K): 31.05
Atomization energy at 0 K (kcal/mol): -1621.9940483261
Atomization energy at 298.15 K (kcal/mol): -1630.5746063921
Atomization enthalpy at 298.15 K (kcal/mol): -1639.463898886
Atomization free energy at 298.15 K (kcal/mol): -1514.1980422701