Molecule SMILES: OC1(CC(=O)C=C1)C#C
Rotational constants A, B, C (GHz): 3.05209, 1.17935, 1.13007
Dipole moment mu (Debye): 3.9334
Isotropic polarizability alpha (Bohr^3): 74.5
HOMO energy (Hartree): -0.2462
LUMO energy (Hartree): -0.0573
HOMO-LUMO gap (Hartree): 0.1888
Electronic spatial extent r2 (Bohr^2): 1123.0042
Zero-point vibrational energy (Hartree): 0.110478
Internal energy at 0 K (Hartree): -420.616406
Internal energy at 298.15 K (Hartree): -420.607974
Enthalpy at 298.15 K (Hartree): -420.60703
Free energy at 298.15 K (Hartree): -420.649761
Heat capacity at 298.15 K (cal/mol K): 31.67
Atomization energy at 0 K (kcal/mol): -1605.297288854
Atomization energy at 298.15 K (kcal/mol): -1613.338816689
Atomization enthalpy at 298.15 K (kcal/mol): -1621.635740687
Atomization free energy at 298.15 K (kcal/mol): -1503.4588532441