Molecule SMILES: CC1(COCC=O)CO1
Rotational constants A, B, C (GHz): 4.75823, 0.6458, 0.62031
Dipole moment mu (Debye): 3.4365
Isotropic polarizability alpha (Bohr^3): 73.57
HOMO energy (Hartree): -0.2591
LUMO energy (Hartree): -0.0302
HOMO-LUMO gap (Hartree): 0.2289
Electronic spatial extent r2 (Bohr^2): 1790.981
Zero-point vibrational energy (Hartree): 0.154718
Internal energy at 0 K (Hartree): -460.136277
Internal energy at 298.15 K (Hartree): -460.126062
Enthalpy at 298.15 K (Hartree): -460.125118
Free energy at 298.15 K (Hartree): -460.173199
Heat capacity at 298.15 K (cal/mol K): 34.909
Atomization energy at 0 K (kcal/mol): -1794.1599276021
Atomization energy at 298.15 K (kcal/mol): -1804.636190357
Atomization enthalpy at 298.15 K (kcal/mol): -1815.305098375
Atomization free energy at 298.15 K (kcal/mol): -1667.561869379