Molecule SMILES: CC1C(C#C)C(O)C1=O
Rotational constants A, B, C (GHz): 1.881, 1.76659, 1.16268
Dipole moment mu (Debye): 2.7586
Isotropic polarizability alpha (Bohr^3): 74.26
HOMO energy (Hartree): -0.238
LUMO energy (Hartree): -0.0297
HOMO-LUMO gap (Hartree): 0.2082
Electronic spatial extent r2 (Bohr^2): 1105.9928
Zero-point vibrational energy (Hartree): 0.132868
Internal energy at 0 K (Hartree): -421.796586
Internal energy at 298.15 K (Hartree): -421.787159
Enthalpy at 298.15 K (Hartree): -421.786215
Free energy at 298.15 K (Hartree): -421.830795
Heat capacity at 298.15 K (cal/mol K): 34.414
Atomization energy at 0 K (kcal/mol): -1718.0192405601
Atomization energy at 298.15 K (kcal/mol): -1727.2135024281
Atomization enthalpy at 298.15 K (kcal/mol): -1736.6964184361
Atomization free energy at 298.15 K (kcal/mol): -1603.3457358641