Molecule SMILES: OC1C(=O)CC=C1C#C
Rotational constants A, B, C (GHz): 3.20712, 1.30172, 0.95539
Dipole moment mu (Debye): 2.3832
Isotropic polarizability alpha (Bohr^3): 77.29
HOMO energy (Hartree): -0.2444
LUMO energy (Hartree): -0.0372
HOMO-LUMO gap (Hartree): 0.2072
Electronic spatial extent r2 (Bohr^2): 1161.2744
Zero-point vibrational energy (Hartree): 0.110577
Internal energy at 0 K (Hartree): -420.618865
Internal energy at 298.15 K (Hartree): -420.610451
Enthalpy at 298.15 K (Hartree): -420.609506
Free energy at 298.15 K (Hartree): -420.652098
Heat capacity at 298.15 K (cal/mol K): 31.339
Atomization energy at 0 K (kcal/mol): -1606.8403334851
Atomization energy at 298.15 K (kcal/mol): -1614.893156482
Atomization enthalpy at 298.15 K (kcal/mol): -1623.189452971
Atomization free energy at 298.15 K (kcal/mol): -1504.9253417771