Molecule SMILES: CCC(CO)OCC=O
Rotational constants A, B, C (GHz): 2.10039, 0.90378, 0.69456
Dipole moment mu (Debye): 2.2082
Isotropic polarizability alpha (Bohr^3): 76.13
HOMO energy (Hartree): -0.2612
LUMO energy (Hartree): -0.0348
HOMO-LUMO gap (Hartree): 0.2264
Electronic spatial extent r2 (Bohr^2): 1653.9684
Zero-point vibrational energy (Hartree): 0.178481
Internal energy at 0 K (Hartree): -461.358149
Internal energy at 298.15 K (Hartree): -461.347096
Enthalpy at 298.15 K (Hartree): -461.346152
Free energy at 298.15 K (Hartree): -461.396122
Heat capacity at 298.15 K (cal/mol K): 37.841
Atomization energy at 0 K (kcal/mol): -1933.0439845361
Atomization energy at 298.15 K (kcal/mol): -1944.7715002371
Atomization enthalpy at 298.15 K (kcal/mol): -1956.6264002651
Atomization free energy at 298.15 K (kcal/mol): -1793.7344765