Molecule SMILES: CC(CO)(CO)C#C
Rotational constants A, B, C (GHz): 2.40382, 1.72337, 1.42332
Dipole moment mu (Debye): 1.6239
Isotropic polarizability alpha (Bohr^3): 69.35
HOMO energy (Hartree): -0.2566
LUMO energy (Hartree): 0.0394
HOMO-LUMO gap (Hartree): 0.296
Electronic spatial extent r2 (Bohr^2): 983.8665
Zero-point vibrational energy (Hartree): 0.151235
Internal energy at 0 K (Hartree): -384.899453
Internal energy at 298.15 K (Hartree): -384.889924
Enthalpy at 298.15 K (Hartree): -384.88898
Free energy at 298.15 K (Hartree): -384.933488
Heat capacity at 298.15 K (cal/mol K): 34.942
Atomization energy at 0 K (kcal/mol): -1686.0746398971
Atomization energy at 298.15 K (kcal/mol): -1696.092821082
Atomization enthalpy at 298.15 K (kcal/mol): -1706.169360604
Atomization free energy at 298.15 K (kcal/mol): -1567.048105268