Molecule SMILES: CC#CC12OCC1C2O
Rotational constants A, B, C (GHz): 3.59735, 0.92859, 0.84472
Dipole moment mu (Debye): 2.0978
Isotropic polarizability alpha (Bohr^3): 80.62
HOMO energy (Hartree): -0.2258
LUMO energy (Hartree): 0.0145
HOMO-LUMO gap (Hartree): 0.2403
Electronic spatial extent r2 (Bohr^2): 1422.5579
Zero-point vibrational energy (Hartree): 0.134051
Internal energy at 0 K (Hartree): -421.751371
Internal energy at 298.15 K (Hartree): -421.742306
Enthalpy at 298.15 K (Hartree): -421.741362
Free energy at 298.15 K (Hartree): -421.786789
Heat capacity at 298.15 K (cal/mol K): 32.584
Atomization energy at 0 K (kcal/mol): -1689.6464211251
Atomization energy at 298.15 K (kcal/mol): -1699.067841251
Atomization enthalpy at 298.15 K (kcal/mol): -1708.550757259
Atomization free energy at 298.15 K (kcal/mol): -1575.73157481