Molecule SMILES: CC#CC(=O)C1OC1C
Rotational constants A, B, C (GHz): 3.70767, 0.76682, 0.74567
Dipole moment mu (Debye): 4.4853
Isotropic polarizability alpha (Bohr^3): 82.01
HOMO energy (Hartree): -0.2582
LUMO energy (Hartree): -0.0597
HOMO-LUMO gap (Hartree): 0.1985
Electronic spatial extent r2 (Bohr^2): 1615.4424
Zero-point vibrational energy (Hartree): 0.132255
Internal energy at 0 K (Hartree): -421.797773
Internal energy at 298.15 K (Hartree): -421.787706
Enthalpy at 298.15 K (Hartree): -421.786762
Free energy at 298.15 K (Hartree): -421.835504
Heat capacity at 298.15 K (cal/mol K): 34.031
Atomization energy at 0 K (kcal/mol): -1718.7640937431
Atomization energy at 298.15 K (kcal/mol): -1727.556749851
Atomization enthalpy at 298.15 K (kcal/mol): -1737.0396658591
Atomization free energy at 298.15 K (kcal/mol): -1606.300675745