Molecule SMILES: OC1CC1(O)C#CC=O
Rotational constants A, B, C (GHz): 4.52216, 0.68054, 0.65594
Dipole moment mu (Debye): 3.3792
Isotropic polarizability alpha (Bohr^3): 78.34
HOMO energy (Hartree): -0.258
LUMO energy (Hartree): -0.064
HOMO-LUMO gap (Hartree): 0.194
Electronic spatial extent r2 (Bohr^2): 1661.8311
Zero-point vibrational energy (Hartree): 0.108867
Internal energy at 0 K (Hartree): -457.710228
Internal energy at 298.15 K (Hartree): -457.700752
Enthalpy at 298.15 K (Hartree): -457.699808
Free energy at 298.15 K (Hartree): -457.745299
Heat capacity at 298.15 K (cal/mol K): 33.369
Atomization energy at 0 K (kcal/mol): -1527.495585489
Atomization energy at 298.15 K (kcal/mol): -1534.8813664191
Atomization enthalpy at 298.15 K (kcal/mol): -1543.1782904171
Atomization free energy at 298.15 K (kcal/mol): -1426.477931651