Molecule SMILES: CC(=O)C#CC1(C)CO1
Rotational constants A, B, C (GHz): 3.75172, 0.7303, 0.65234
Dipole moment mu (Debye): 2.3265
Isotropic polarizability alpha (Bohr^3): 82.04
HOMO energy (Hartree): -0.2606
LUMO energy (Hartree): -0.0553
HOMO-LUMO gap (Hartree): 0.2053
Electronic spatial extent r2 (Bohr^2): 1714.8851
Zero-point vibrational energy (Hartree): 0.131848
Internal energy at 0 K (Hartree): -421.796922
Internal energy at 298.15 K (Hartree): -421.786889
Enthalpy at 298.15 K (Hartree): -421.785945
Free energy at 298.15 K (Hartree): -421.833684
Heat capacity at 298.15 K (cal/mol K): 34.47
Atomization energy at 0 K (kcal/mol): -1718.2300835841
Atomization energy at 298.15 K (kcal/mol): -1727.044074998
Atomization enthalpy at 298.15 K (kcal/mol): -1736.526991006
Atomization free energy at 298.15 K (kcal/mol): -1605.158609365