Molecule SMILES: COCC(=O)CCC=O
Rotational constants A, B, C (GHz): 3.01353, 0.67375, 0.56463
Dipole moment mu (Debye): 4.3302
Isotropic polarizability alpha (Bohr^3): 75.21
HOMO energy (Hartree): -0.2498
LUMO energy (Hartree): -0.0246
HOMO-LUMO gap (Hartree): 0.2252
Electronic spatial extent r2 (Bohr^2): 1913.8326
Zero-point vibrational energy (Hartree): 0.154386
Internal energy at 0 K (Hartree): -460.17558
Internal energy at 298.15 K (Hartree): -460.164757
Enthalpy at 298.15 K (Hartree): -460.163813
Free energy at 298.15 K (Hartree): -460.214237
Heat capacity at 298.15 K (cal/mol K): 35.585
Atomization energy at 0 K (kcal/mol): -1818.8229138291
Atomization energy at 298.15 K (kcal/mol): -1828.9176511121
Atomization enthalpy at 298.15 K (kcal/mol): -1839.5865591301
Atomization free energy at 298.15 K (kcal/mol): -1693.3135837211