Molecule SMILES: COCC#CC(=O)CO
Rotational constants A, B, C (GHz): 4.98977, 0.5225, 0.47722
Dipole moment mu (Debye): 4.4673
Isotropic polarizability alpha (Bohr^3): 78.35
HOMO energy (Hartree): -0.2584
LUMO energy (Hartree): -0.0481
HOMO-LUMO gap (Hartree): 0.2103
Electronic spatial extent r2 (Bohr^2): 2226.0827
Zero-point vibrational energy (Hartree): 0.131543
Internal energy at 0 K (Hartree): -458.916467
Internal energy at 298.15 K (Hartree): -458.905689
Enthalpy at 298.15 K (Hartree): -458.904744
Free energy at 298.15 K (Hartree): -458.95439
Heat capacity at 298.15 K (cal/mol K): 35.267
Atomization energy at 0 K (kcal/mol): -1656.5697942261
Atomization energy at 298.15 K (kcal/mol): -1664.915663926
Atomization enthalpy at 298.15 K (kcal/mol): -1674.397952425
Atomization free energy at 298.15 K (kcal/mol): -1543.9708342841