Molecule SMILES: CC#CC1(O)CC1C=O
Rotational constants A, B, C (GHz): 1.97639, 1.1143, 0.80852
Dipole moment mu (Debye): 2.9954
Isotropic polarizability alpha (Bohr^3): 80.57
HOMO energy (Hartree): -0.2371
LUMO energy (Hartree): -0.0201
HOMO-LUMO gap (Hartree): 0.217
Electronic spatial extent r2 (Bohr^2): 1449.1723
Zero-point vibrational energy (Hartree): 0.132038
Internal energy at 0 K (Hartree): -421.795225
Internal energy at 298.15 K (Hartree): -421.785176
Enthalpy at 298.15 K (Hartree): -421.784232
Free energy at 298.15 K (Hartree): -421.831703
Heat capacity at 298.15 K (cal/mol K): 35.041
Atomization energy at 0 K (kcal/mol): -1717.1652008111
Atomization energy at 298.15 K (kcal/mol): -1725.969152081
Atomization enthalpy at 298.15 K (kcal/mol): -1735.452068089
Atomization free energy at 298.15 K (kcal/mol): -1603.915514036