Molecule SMILES: CC(=O)C#CC1CCO1
Rotational constants A, B, C (GHz): 4.72333, 0.65529, 0.61319
Dipole moment mu (Debye): 4.5443
Isotropic polarizability alpha (Bohr^3): 81.56
HOMO energy (Hartree): -0.2575
LUMO energy (Hartree): -0.0518
HOMO-LUMO gap (Hartree): 0.2056
Electronic spatial extent r2 (Bohr^2): 1815.0488
Zero-point vibrational energy (Hartree): 0.133589
Internal energy at 0 K (Hartree): -421.790776
Internal energy at 298.15 K (Hartree): -421.781159
Enthalpy at 298.15 K (Hartree): -421.780214
Free energy at 298.15 K (Hartree): -421.827872
Heat capacity at 298.15 K (cal/mol K): 32.3
Atomization energy at 0 K (kcal/mol): -1714.3734132701
Atomization energy at 298.15 K (kcal/mol): -1723.448448428
Atomization enthalpy at 298.15 K (kcal/mol): -1732.930736927
Atomization free energy at 298.15 K (kcal/mol): -1601.511527057