Molecule SMILES: OC12CC1(OC2=O)C#C
Rotational constants A, B, C (GHz): 2.82162, 1.41181, 1.17873
Dipole moment mu (Debye): 4.2761
Isotropic polarizability alpha (Bohr^3): 67.13
HOMO energy (Hartree): -0.256
LUMO energy (Hartree): -0.0205
HOMO-LUMO gap (Hartree): 0.2355
Electronic spatial extent r2 (Bohr^2): 1034.3675
Zero-point vibrational energy (Hartree): 0.086278
Internal energy at 0 K (Hartree): -456.5112
Internal energy at 298.15 K (Hartree): -456.503144
Enthalpy at 298.15 K (Hartree): -456.502199
Free energy at 298.15 K (Hartree): -456.543749
Heat capacity at 298.15 K (cal/mol K): 30.049
Atomization energy at 0 K (kcal/mol): -1402.9463441511
Atomization energy at 298.15 K (kcal/mol): -1409.446082373
Atomization enthalpy at 298.15 K (kcal/mol): -1416.556386852
Atomization free energy at 298.15 K (kcal/mol): -1313.717074387