Molecule SMILES: C#CC12COC(O1)C=C2
Rotational constants A, B, C (GHz): 3.62262, 1.51413, 1.36072
Dipole moment mu (Debye): 1.6949
Isotropic polarizability alpha (Bohr^3): 70.77
HOMO energy (Hartree): -0.2533
LUMO energy (Hartree): -0.0083
HOMO-LUMO gap (Hartree): 0.245
Electronic spatial extent r2 (Bohr^2): 948.7234
Zero-point vibrational energy (Hartree): 0.112608
Internal energy at 0 K (Hartree): -420.572533
Internal energy at 298.15 K (Hartree): -420.565609
Enthalpy at 298.15 K (Hartree): -420.564665
Free energy at 298.15 K (Hartree): -420.603604
Heat capacity at 298.15 K (cal/mol K): 28.028
Atomization energy at 0 K (kcal/mol): -1577.7665864971
Atomization energy at 298.15 K (kcal/mol): -1586.754397904
Atomization enthalpy at 298.15 K (kcal/mol): -1595.051321902
Atomization free energy at 298.15 K (kcal/mol): -1474.494920331