Molecule SMILES: C#CC(CO)(CO)C=O
Rotational constants A, B, C (GHz): 1.65868, 1.52558, 1.20022
Dipole moment mu (Debye): 3.5195
Isotropic polarizability alpha (Bohr^3): 70.93
HOMO energy (Hartree): -0.255
LUMO energy (Hartree): -0.037
HOMO-LUMO gap (Hartree): 0.2181
Electronic spatial extent r2 (Bohr^2): 1151.7148
Zero-point vibrational energy (Hartree): 0.132197
Internal energy at 0 K (Hartree): -458.919868
Internal energy at 298.15 K (Hartree): -458.909705
Enthalpy at 298.15 K (Hartree): -458.908761
Free energy at 298.15 K (Hartree): -458.95537
Heat capacity at 298.15 K (cal/mol K): 36.065
Atomization energy at 0 K (kcal/mol): -1658.7039523351
Atomization energy at 298.15 K (kcal/mol): -1667.43574007
Atomization enthalpy at 298.15 K (kcal/mol): -1676.918656078
Atomization free energy at 298.15 K (kcal/mol): -1544.5857931041