Molecule SMILES: CCC(CO)(C=O)C#C
Rotational constants A, B, C (GHz): 1.73642, 1.4533, 1.13263
Dipole moment mu (Debye): 3.3858
Isotropic polarizability alpha (Bohr^3): 77.71
HOMO energy (Hartree): -0.2437
LUMO energy (Hartree): -0.0217
HOMO-LUMO gap (Hartree): 0.2219
Electronic spatial extent r2 (Bohr^2): 1217.7341
Zero-point vibrational energy (Hartree): 0.154669
Internal energy at 0 K (Hartree): -422.992456
Internal energy at 298.15 K (Hartree): -422.981628
Enthalpy at 298.15 K (Hartree): -422.980683
Free energy at 298.15 K (Hartree): -423.028469
Heat capacity at 298.15 K (cal/mol K): 38.252
Atomization energy at 0 K (kcal/mol): -1840.5868084761
Atomization energy at 298.15 K (kcal/mol): -1850.679035723
Atomization enthalpy at 298.15 K (kcal/mol): -1861.3473162321
Atomization free energy at 298.15 K (kcal/mol): -1713.674368244