Molecule SMILES: OC1C(C=CC1=O)C#C
Rotational constants A, B, C (GHz): 3.12436, 1.28576, 0.97528
Dipole moment mu (Debye): 2.7257
Isotropic polarizability alpha (Bohr^3): 74.11
HOMO energy (Hartree): -0.2544
LUMO energy (Hartree): -0.0641
HOMO-LUMO gap (Hartree): 0.1903
Electronic spatial extent r2 (Bohr^2): 1153.9103
Zero-point vibrational energy (Hartree): 0.11137
Internal energy at 0 K (Hartree): -420.61674
Internal energy at 298.15 K (Hartree): -420.60854
Enthalpy at 298.15 K (Hartree): -420.607596
Free energy at 298.15 K (Hartree): -420.649764
Heat capacity at 298.15 K (cal/mol K): 30.744
Atomization energy at 0 K (kcal/mol): -1605.5068768601
Atomization energy at 298.15 K (kcal/mol): -1613.6939867831
Atomization enthalpy at 298.15 K (kcal/mol): -1621.990910781
Atomization free energy at 298.15 K (kcal/mol): -1503.4607357711