Molecule SMILES: COC1(COC1=O)C#C
Rotational constants A, B, C (GHz): 2.04246, 1.56741, 1.33881
Dipole moment mu (Debye): 3.1679
Isotropic polarizability alpha (Bohr^3): 67.4
HOMO energy (Hartree): -0.259
LUMO energy (Hartree): -0.0194
HOMO-LUMO gap (Hartree): 0.2396
Electronic spatial extent r2 (Bohr^2): 1046.8525
Zero-point vibrational energy (Hartree): 0.109841
Internal energy at 0 K (Hartree): -457.728622
Internal energy at 298.15 K (Hartree): -457.719692
Enthalpy at 298.15 K (Hartree): -457.718748
Free energy at 298.15 K (Hartree): -457.762481
Heat capacity at 298.15 K (cal/mol K): 31.596
Atomization energy at 0 K (kcal/mol): -1539.0379860351
Atomization energy at 298.15 K (kcal/mol): -1546.7663868791
Atomization enthalpy at 298.15 K (kcal/mol): -1555.0633108771
Atomization free energy at 298.15 K (kcal/mol): -1437.259791289