Molecule SMILES: CC(COCC=O)C=O
Rotational constants A, B, C (GHz): 4.38974, 0.60236, 0.54618
Dipole moment mu (Debye): 2.5604
Isotropic polarizability alpha (Bohr^3): 73.94
HOMO energy (Hartree): -0.2589
LUMO energy (Hartree): -0.0316
HOMO-LUMO gap (Hartree): 0.2274
Electronic spatial extent r2 (Bohr^2): 1938.3742
Zero-point vibrational energy (Hartree): 0.154141
Internal energy at 0 K (Hartree): -460.168563
Internal energy at 298.15 K (Hartree): -460.157794
Enthalpy at 298.15 K (Hartree): -460.15685
Free energy at 298.15 K (Hartree): -460.206448
Heat capacity at 298.15 K (cal/mol K): 35.6
Atomization energy at 0 K (kcal/mol): -1814.4196831761
Atomization energy at 298.15 K (kcal/mol): -1824.5483059451
Atomization enthalpy at 298.15 K (kcal/mol): -1835.217213963
Atomization free energy at 298.15 K (kcal/mol): -1688.4259161201