Molecule SMILES: C#CC1=C(COC1)C=O
Rotational constants A, B, C (GHz): 2.02332, 1.58797, 0.89972
Dipole moment mu (Debye): 3.2881
Isotropic polarizability alpha (Bohr^3): 81.65
HOMO energy (Hartree): -0.2486
LUMO energy (Hartree): -0.0847
HOMO-LUMO gap (Hartree): 0.164
Electronic spatial extent r2 (Bohr^2): 1211.9154
Zero-point vibrational energy (Hartree): 0.110757
Internal energy at 0 K (Hartree): -420.609769
Internal energy at 298.15 K (Hartree): -420.601161
Enthalpy at 298.15 K (Hartree): -420.600217
Free energy at 298.15 K (Hartree): -420.643932
Heat capacity at 298.15 K (cal/mol K): 30.201
Atomization energy at 0 K (kcal/mol): -1601.132511621
Atomization energy at 298.15 K (kcal/mol): -1609.0635978721
Atomization enthalpy at 298.15 K (kcal/mol): -1617.36052187
Atomization free energy at 298.15 K (kcal/mol): -1499.801103283