Molecule SMILES: CC1OC(=O)C1C#C
Rotational constants A, B, C (GHz): 2.66887, 2.12346, 1.33177
Dipole moment mu (Debye): 3.9182
Isotropic polarizability alpha (Bohr^3): 63.41
HOMO energy (Hartree): -0.2657
LUMO energy (Hartree): 0.0016
HOMO-LUMO gap (Hartree): 0.2673
Electronic spatial extent r2 (Bohr^2): 901.8874
Zero-point vibrational energy (Hartree): 0.105385
Internal energy at 0 K (Hartree): -382.535382
Internal energy at 298.15 K (Hartree): -382.527639
Enthalpy at 298.15 K (Hartree): -382.526695
Free energy at 298.15 K (Hartree): -382.567609
Heat capacity at 298.15 K (cal/mol K): 28.003
Atomization energy at 0 K (kcal/mol): -1458.3020505861
Atomization energy at 298.15 K (kcal/mol): -1465.886751869
Atomization enthalpy at 298.15 K (kcal/mol): -1473.591307371
Atomization free energy at 298.15 K (kcal/mol): -1364.882903229