Molecule SMILES: C#CC(=O)OCC1CC1
Rotational constants A, B, C (GHz): 4.44289, 0.75191, 0.67214
Dipole moment mu (Debye): 2.176
Isotropic polarizability alpha (Bohr^3): 77.29
HOMO energy (Hartree): -0.276
LUMO energy (Hartree): -0.0388
HOMO-LUMO gap (Hartree): 0.2371
Electronic spatial extent r2 (Bohr^2): 1641.6098
Zero-point vibrational energy (Hartree): 0.133738
Internal energy at 0 K (Hartree): -421.802431
Internal energy at 298.15 K (Hartree): -421.793153
Enthalpy at 298.15 K (Hartree): -421.792209
Free energy at 298.15 K (Hartree): -421.837992
Heat capacity at 298.15 K (cal/mol K): 32.861
Atomization energy at 0 K (kcal/mol): -1721.6870306651
Atomization energy at 298.15 K (kcal/mol): -1730.9747913741
Atomization enthalpy at 298.15 K (kcal/mol): -1740.457707382
Atomization free energy at 298.15 K (kcal/mol): -1607.861918137