Molecule SMILES: CC(O)C#CC1CC1O
Rotational constants A, B, C (GHz): 3.57016, 0.73715, 0.64648
Dipole moment mu (Debye): 2.4735
Isotropic polarizability alpha (Bohr^3): 83.16
HOMO energy (Hartree): -0.244
LUMO energy (Hartree): 0.0262
HOMO-LUMO gap (Hartree): 0.2702
Electronic spatial extent r2 (Bohr^2): 1747.0897
Zero-point vibrational energy (Hartree): 0.156306
Internal energy at 0 K (Hartree): -422.977063
Internal energy at 298.15 K (Hartree): -422.966666
Enthalpy at 298.15 K (Hartree): -422.965722
Free energy at 298.15 K (Hartree): -423.014195
Heat capacity at 298.15 K (cal/mol K): 37.029
Atomization energy at 0 K (kcal/mol): -1830.9275624391
Atomization energy at 298.15 K (kcal/mol): -1841.2902460651
Atomization enthalpy at 298.15 K (kcal/mol): -1851.959154083
Atomization free energy at 298.15 K (kcal/mol): -1704.7173047781