Molecule SMILES: CC#CC(O)C1COC1
Rotational constants A, B, C (GHz): 3.01497, 0.86641, 0.70599
Dipole moment mu (Debye): 3.2343
Isotropic polarizability alpha (Bohr^3): 80.22
HOMO energy (Hartree): -0.2432
LUMO energy (Hartree): 0.0315
HOMO-LUMO gap (Hartree): 0.2747
Electronic spatial extent r2 (Bohr^2): 1606.6813
Zero-point vibrational energy (Hartree): 0.157031
Internal energy at 0 K (Hartree): -422.971112
Internal energy at 298.15 K (Hartree): -422.960814
Enthalpy at 298.15 K (Hartree): -422.95987
Free energy at 298.15 K (Hartree): -423.00891
Heat capacity at 298.15 K (cal/mol K): 34.971
Atomization energy at 0 K (kcal/mol): -1827.1932563801
Atomization energy at 298.15 K (kcal/mol): -1837.6180633971
Atomization enthalpy at 298.15 K (kcal/mol): -1848.2869714151
Atomization free energy at 298.15 K (kcal/mol): -1701.400919713