Molecule SMILES: CC1C(C#N)C1(O)C=O
Rotational constants A, B, C (GHz): 2.41641, 1.26174, 1.13686
Dipole moment mu (Debye): 1.8504
Isotropic polarizability alpha (Bohr^3): 71.8
HOMO energy (Hartree): -0.2689
LUMO energy (Hartree): -0.0548
HOMO-LUMO gap (Hartree): 0.2142
Electronic spatial extent r2 (Bohr^2): 1143.3362
Zero-point vibrational energy (Hartree): 0.121209
Internal energy at 0 K (Hartree): -437.897765
Internal energy at 298.15 K (Hartree): -437.888265
Enthalpy at 298.15 K (Hartree): -437.88732
Free energy at 298.15 K (Hartree): -437.932115
Heat capacity at 298.15 K (cal/mol K): 33.524
Atomization energy at 0 K (kcal/mol): -1632.905802327
Atomization energy at 298.15 K (kcal/mol): -1641.165075785
Atomization enthalpy at 298.15 K (kcal/mol): -1650.054368279
Atomization free energy at 298.15 K (kcal/mol): -1524.698150367