Molecule SMILES: CC#CC(C=O)C1CO1
Rotational constants A, B, C (GHz): 2.09217, 1.02097, 0.71974
Dipole moment mu (Debye): 4.2994
Isotropic polarizability alpha (Bohr^3): 78.94
HOMO energy (Hartree): -0.2459
LUMO energy (Hartree): -0.0302
HOMO-LUMO gap (Hartree): 0.2157
Electronic spatial extent r2 (Bohr^2): 1554.6781
Zero-point vibrational energy (Hartree): 0.132095
Internal energy at 0 K (Hartree): -421.780967
Internal energy at 298.15 K (Hartree): -421.770789
Enthalpy at 298.15 K (Hartree): -421.769845
Free energy at 298.15 K (Hartree): -421.819618
Heat capacity at 298.15 K (cal/mol K): 33.689
Atomization energy at 0 K (kcal/mol): -1708.218177489
Atomization energy at 298.15 K (kcal/mol): -1716.941180098
Atomization enthalpy at 298.15 K (kcal/mol): -1726.424096106
Atomization free energy at 298.15 K (kcal/mol): -1596.332067771