Molecule SMILES: COC(C)C(=O)CC=O
Rotational constants A, B, C (GHz): 2.89585, 0.87382, 0.71702
Dipole moment mu (Debye): 4.6687
Isotropic polarizability alpha (Bohr^3): 73.55
HOMO energy (Hartree): -0.246
LUMO energy (Hartree): -0.0313
HOMO-LUMO gap (Hartree): 0.2147
Electronic spatial extent r2 (Bohr^2): 1582.1329
Zero-point vibrational energy (Hartree): 0.153955
Internal energy at 0 K (Hartree): -460.176626
Internal energy at 298.15 K (Hartree): -460.165773
Enthalpy at 298.15 K (Hartree): -460.164829
Free energy at 298.15 K (Hartree): -460.21487
Heat capacity at 298.15 K (cal/mol K): 36.436
Atomization energy at 0 K (kcal/mol): -1819.4792882431
Atomization energy at 298.15 K (kcal/mol): -1829.555200256
Atomization enthalpy at 298.15 K (kcal/mol): -1840.224108274
Atomization free energy at 298.15 K (kcal/mol): -1693.7107969181