Molecule SMILES: COCCC(C)(O)C=O
Rotational constants A, B, C (GHz): 3.32566, 0.88251, 0.83571
Dipole moment mu (Debye): 3.8744
Isotropic polarizability alpha (Bohr^3): 76
HOMO energy (Hartree): -0.2441
LUMO energy (Hartree): -0.0202
HOMO-LUMO gap (Hartree): 0.2239
Electronic spatial extent r2 (Bohr^2): 1477.7306
Zero-point vibrational energy (Hartree): 0.178536
Internal energy at 0 K (Hartree): -461.364411
Internal energy at 298.15 K (Hartree): -461.353572
Enthalpy at 298.15 K (Hartree): -461.352628
Free energy at 298.15 K (Hartree): -461.400817
Heat capacity at 298.15 K (cal/mol K): 38.486
Atomization energy at 0 K (kcal/mol): -1936.9734458941
Atomization energy at 298.15 K (kcal/mol): -1948.8352485211
Atomization enthalpy at 298.15 K (kcal/mol): -1960.690148549
Atomization free energy at 298.15 K (kcal/mol): -1796.680631255