Molecule SMILES: CC12OCOC1C2C#C
Rotational constants A, B, C (GHz): 2.39706, 1.63948, 1.32441
Dipole moment mu (Debye): 1.1819
Isotropic polarizability alpha (Bohr^3): 74.88
HOMO energy (Hartree): -0.2295
LUMO energy (Hartree): 0.042
HOMO-LUMO gap (Hartree): 0.2716
Electronic spatial extent r2 (Bohr^2): 1032.7832
Zero-point vibrational energy (Hartree): 0.134106
Internal energy at 0 K (Hartree): -421.769458
Internal energy at 298.15 K (Hartree): -421.760916
Enthalpy at 298.15 K (Hartree): -421.759972
Free energy at 298.15 K (Hartree): -421.802505
Heat capacity at 298.15 K (cal/mol K): 31.962
Atomization energy at 0 K (kcal/mol): -1700.996176408
Atomization energy at 298.15 K (kcal/mol): -1710.7457837411
Atomization enthalpy at 298.15 K (kcal/mol): -1720.228699749
Atomization free energy at 298.15 K (kcal/mol): -1585.5935062541