Molecule SMILES: CC12OC1(CC2O)C#C
Rotational constants A, B, C (GHz): 3.04869, 1.30223, 1.06999
Dipole moment mu (Debye): 1.7789
Isotropic polarizability alpha (Bohr^3): 76.41
HOMO energy (Hartree): -0.2443
LUMO energy (Hartree): 0.0142
HOMO-LUMO gap (Hartree): 0.2585
Electronic spatial extent r2 (Bohr^2): 1145.4835
Zero-point vibrational energy (Hartree): 0.132936
Internal energy at 0 K (Hartree): -421.761023
Internal energy at 298.15 K (Hartree): -421.752135
Enthalpy at 298.15 K (Hartree): -421.751191
Free energy at 298.15 K (Hartree): -421.794261
Heat capacity at 298.15 K (cal/mol K): 33.827
Atomization energy at 0 K (kcal/mol): -1695.7031379931
Atomization energy at 298.15 K (kcal/mol): -1705.2356272121
Atomization enthalpy at 298.15 K (kcal/mol): -1714.71854322
Atomization free energy at 298.15 K (kcal/mol): -1580.4203220581