Molecule SMILES: COC(CO)CC=O
Rotational constants A, B, C (GHz): 2.79898, 1.27396, 0.97104
Dipole moment mu (Debye): 3.3783
Isotropic polarizability alpha (Bohr^3): 65.59
HOMO energy (Hartree): -0.2438
LUMO energy (Hartree): -0.0201
HOMO-LUMO gap (Hartree): 0.2237
Electronic spatial extent r2 (Bohr^2): 1204.1892
Zero-point vibrational energy (Hartree): 0.150665
Internal energy at 0 K (Hartree): -422.068029
Internal energy at 298.15 K (Hartree): -422.058402
Enthalpy at 298.15 K (Hartree): -422.057458
Free energy at 298.15 K (Hartree): -422.103575
Heat capacity at 298.15 K (cal/mol K): 32.692
Atomization energy at 0 K (kcal/mol): -1655.1817443181
Atomization energy at 298.15 K (kcal/mol): -1665.1378021121
Atomization enthalpy at 298.15 K (kcal/mol): -1675.214341634
Atomization free energy at 298.15 K (kcal/mol): -1536.847352116