Molecule SMILES: C#CC12CC3OC1C2O3
Rotational constants A, B, C (GHz): 4.07298, 1.38297, 1.36658
Dipole moment mu (Debye): 0.8182
Isotropic polarizability alpha (Bohr^3): 70.62
HOMO energy (Hartree): -0.2395
LUMO energy (Hartree): 0.0384
HOMO-LUMO gap (Hartree): 0.2779
Electronic spatial extent r2 (Bohr^2): 958.2248
Zero-point vibrational energy (Hartree): 0.113561
Internal energy at 0 K (Hartree): -420.578241
Internal energy at 298.15 K (Hartree): -420.571671
Enthalpy at 298.15 K (Hartree): -420.570727
Free energy at 298.15 K (Hartree): -420.609079
Heat capacity at 298.15 K (cal/mol K): 26.885
Atomization energy at 0 K (kcal/mol): -1581.3484078691
Atomization energy at 298.15 K (kcal/mol): -1590.558357462
Atomization enthalpy at 298.15 K (kcal/mol): -1598.85528146
Atomization free energy at 298.15 K (kcal/mol): -1477.9305321061