Molecule SMILES: CC#CC(=O)C1CO1
Rotational constants A, B, C (GHz): 3.10964, 1.37921, 1.02651
Dipole moment mu (Debye): 3.1803
Isotropic polarizability alpha (Bohr^3): 68.55
HOMO energy (Hartree): -0.2588
LUMO energy (Hartree): -0.0581
HOMO-LUMO gap (Hartree): 0.2007
Electronic spatial extent r2 (Bohr^2): 1128.0191
Zero-point vibrational energy (Hartree): 0.104443
Internal energy at 0 K (Hartree): -382.503023
Internal energy at 298.15 K (Hartree): -382.494416
Enthalpy at 298.15 K (Hartree): -382.493472
Free energy at 298.15 K (Hartree): -382.538312
Heat capacity at 298.15 K (cal/mol K): 28.416
Atomization energy at 0 K (kcal/mol): -1437.996486855
Atomization energy at 298.15 K (kcal/mol): -1445.039020362
Atomization enthalpy at 298.15 K (kcal/mol): -1452.743575864
Atomization free energy at 298.15 K (kcal/mol): -1346.4987720561