Molecule SMILES: CC1OC1C#CC(C)=O
Rotational constants A, B, C (GHz): 3.69917, 0.69318, 0.66426
Dipole moment mu (Debye): 2.6335
Isotropic polarizability alpha (Bohr^3): 82.31
HOMO energy (Hartree): -0.2615
LUMO energy (Hartree): -0.0572
HOMO-LUMO gap (Hartree): 0.2044
Electronic spatial extent r2 (Bohr^2): 1729.0574
Zero-point vibrational energy (Hartree): 0.132129
Internal energy at 0 K (Hartree): -421.797656
Internal energy at 298.15 K (Hartree): -421.787653
Enthalpy at 298.15 K (Hartree): -421.786709
Free energy at 298.15 K (Hartree): -421.834547
Heat capacity at 298.15 K (cal/mol K): 34.093
Atomization energy at 0 K (kcal/mol): -1718.6906751901
Atomization energy at 298.15 K (kcal/mol): -1727.523491874
Atomization enthalpy at 298.15 K (kcal/mol): -1737.006407882
Atomization free energy at 298.15 K (kcal/mol): -1605.700149632