Molecule SMILES: CC1(CO)OCCC1=O
Rotational constants A, B, C (GHz): 2.31485, 1.4596, 1.18989
Dipole moment mu (Debye): 2.9374
Isotropic polarizability alpha (Bohr^3): 71.16
HOMO energy (Hartree): -0.247
LUMO energy (Hartree): -0.0299
HOMO-LUMO gap (Hartree): 0.2171
Electronic spatial extent r2 (Bohr^2): 1123.9493
Zero-point vibrational energy (Hartree): 0.15792
Internal energy at 0 K (Hartree): -460.186584
Internal energy at 298.15 K (Hartree): -460.177377
Enthalpy at 298.15 K (Hartree): -460.176432
Free energy at 298.15 K (Hartree): -460.220701
Heat capacity at 298.15 K (cal/mol K): 34.058
Atomization energy at 0 K (kcal/mol): -1825.7280228651
Atomization energy at 298.15 K (kcal/mol): -1836.836814692
Atomization enthalpy at 298.15 K (kcal/mol): -1847.505095201
Atomization free energy at 298.15 K (kcal/mol): -1697.369801897