Molecule SMILES: CC12OC1C(=O)C2C#C
Rotational constants A, B, C (GHz): 2.00391, 1.79279, 1.14821
Dipole moment mu (Debye): 3.2781
Isotropic polarizability alpha (Bohr^3): 72.82
HOMO energy (Hartree): -0.2399
LUMO energy (Hartree): -0.036
HOMO-LUMO gap (Hartree): 0.2039
Electronic spatial extent r2 (Bohr^2): 1077.4678
Zero-point vibrational energy (Hartree): 0.109134
Internal energy at 0 K (Hartree): -420.567582
Internal energy at 298.15 K (Hartree): -420.559087
Enthalpy at 298.15 K (Hartree): -420.558143
Free energy at 298.15 K (Hartree): -420.600763
Heat capacity at 298.15 K (cal/mol K): 31.428
Atomization energy at 0 K (kcal/mol): -1574.6597894381
Atomization energy at 298.15 K (kcal/mol): -1582.661784206
Atomization enthalpy at 298.15 K (kcal/mol): -1590.958708204
Atomization free energy at 298.15 K (kcal/mol): -1472.712167262