Molecule SMILES: CC#CC(C)(C=O)C=O
Rotational constants A, B, C (GHz): 2.24232, 1.01772, 0.88723
Dipole moment mu (Debye): 4.1115
Isotropic polarizability alpha (Bohr^3): 79.57
HOMO energy (Hartree): -0.2473
LUMO energy (Hartree): -0.0424
HOMO-LUMO gap (Hartree): 0.2049
Electronic spatial extent r2 (Bohr^2): 1415.6889
Zero-point vibrational energy (Hartree): 0.130336
Internal energy at 0 K (Hartree): -421.819794
Internal energy at 298.15 K (Hartree): -421.808824
Enthalpy at 298.15 K (Hartree): -421.80788
Free energy at 298.15 K (Hartree): -421.860568
Heat capacity at 298.15 K (cal/mol K): 36.003
Atomization energy at 0 K (kcal/mol): -1732.5824694321
Atomization energy at 298.15 K (kcal/mol): -1740.8084849131
Atomization enthalpy at 298.15 K (kcal/mol): -1750.2914009211
Atomization free energy at 298.15 K (kcal/mol): -1622.0285613211