Molecule SMILES: CC(=O)C1OC1CC#C
Rotational constants A, B, C (GHz): 3.51127, 0.86483, 0.84615
Dipole moment mu (Debye): 1.1686
Isotropic polarizability alpha (Bohr^3): 75.29
HOMO energy (Hartree): -0.253
LUMO energy (Hartree): -0.0318
HOMO-LUMO gap (Hartree): 0.2212
Electronic spatial extent r2 (Bohr^2): 1417.3496
Zero-point vibrational energy (Hartree): 0.131611
Internal energy at 0 K (Hartree): -421.785766
Internal energy at 298.15 K (Hartree): -421.775999
Enthalpy at 298.15 K (Hartree): -421.775055
Free energy at 298.15 K (Hartree): -421.821655
Heat capacity at 298.15 K (cal/mol K): 34.326
Atomization energy at 0 K (kcal/mol): -1711.2295931801
Atomization energy at 298.15 K (kcal/mol): -1720.2105019881
Atomization enthalpy at 298.15 K (kcal/mol): -1729.693417996
Atomization free energy at 298.15 K (kcal/mol): -1597.610303604