Molecule SMILES: CC12COC1C(O2)C#C
Rotational constants A, B, C (GHz): 3.08112, 1.33359, 1.10621
Dipole moment mu (Debye): 1.5875
Isotropic polarizability alpha (Bohr^3): 74.49
HOMO energy (Hartree): -0.2517
LUMO energy (Hartree): 0.0183
HOMO-LUMO gap (Hartree): 0.27
Electronic spatial extent r2 (Bohr^2): 1123.9693
Zero-point vibrational energy (Hartree): 0.133662
Internal energy at 0 K (Hartree): -421.748933
Internal energy at 298.15 K (Hartree): -421.740523
Enthalpy at 298.15 K (Hartree): -421.739578
Free energy at 298.15 K (Hartree): -421.781986
Heat capacity at 298.15 K (cal/mol K): 31.747
Atomization energy at 0 K (kcal/mol): -1688.1165541831
Atomization energy at 298.15 K (kcal/mol): -1697.948992704
Atomization enthalpy at 298.15 K (kcal/mol): -1707.431281203
Atomization free energy at 298.15 K (kcal/mol): -1572.717649083