Molecule SMILES: C#CC1=CCOC1=O
Rotational constants A, B, C (GHz): 3.96251, 1.83735, 1.26525
Dipole moment mu (Debye): 4.4943
Isotropic polarizability alpha (Bohr^3): 66.08
HOMO energy (Hartree): -0.2613
LUMO energy (Hartree): -0.0623
HOMO-LUMO gap (Hartree): 0.199
Electronic spatial extent r2 (Bohr^2): 880.6369
Zero-point vibrational energy (Hartree): 0.083524
Internal energy at 0 K (Hartree): -381.355279
Internal energy at 298.15 K (Hartree): -381.348549
Enthalpy at 298.15 K (Hartree): -381.347604
Free energy at 298.15 K (Hartree): -381.386269
Heat capacity at 298.15 K (cal/mol K): 24.81
Atomization energy at 0 K (kcal/mol): -1345.628417073
Atomization energy at 298.15 K (kcal/mol): -1352.071679485
Atomization enthalpy at 298.15 K (kcal/mol): -1358.589615468
Atomization free energy at 298.15 K (kcal/mol): -1264.804002855