Molecule SMILES: CC(C#CC=O)C1CO1
Rotational constants A, B, C (GHz): 2.64383, 0.91444, 0.73334
Dipole moment mu (Debye): 3.9459
Isotropic polarizability alpha (Bohr^3): 79.51
HOMO energy (Hartree): -0.2667
LUMO energy (Hartree): -0.0624
HOMO-LUMO gap (Hartree): 0.2043
Electronic spatial extent r2 (Bohr^2): 1526.1935
Zero-point vibrational energy (Hartree): 0.132982
Internal energy at 0 K (Hartree): -421.779087
Internal energy at 298.15 K (Hartree): -421.769323
Enthalpy at 298.15 K (Hartree): -421.768379
Free energy at 298.15 K (Hartree): -421.815657
Heat capacity at 298.15 K (cal/mol K): 33.082
Atomization energy at 0 K (kcal/mol): -1707.0384605691
Atomization energy at 298.15 K (kcal/mol): -1716.021251904
Atomization enthalpy at 298.15 K (kcal/mol): -1725.504167912
Atomization free energy at 298.15 K (kcal/mol): -1593.846504622