Molecule SMILES: CCCCOC(=O)C=O
Rotational constants A, B, C (GHz): 4.16452, 0.60033, 0.53159
Dipole moment mu (Debye): 2.1374
Isotropic polarizability alpha (Bohr^3): 74.7
HOMO energy (Hartree): -0.2638
LUMO energy (Hartree): -0.0831
HOMO-LUMO gap (Hartree): 0.1808
Electronic spatial extent r2 (Bohr^2): 2046.7318
Zero-point vibrational energy (Hartree): 0.156114
Internal energy at 0 K (Hartree): -460.201574
Internal energy at 298.15 K (Hartree): -460.191099
Enthalpy at 298.15 K (Hartree): -460.190155
Free energy at 298.15 K (Hartree): -460.239033
Heat capacity at 298.15 K (cal/mol K): 35.093
Atomization energy at 0 K (kcal/mol): -1835.1343827751
Atomization energy at 298.15 K (kcal/mol): -1845.44749319
Atomization enthalpy at 298.15 K (kcal/mol): -1856.1164012081
Atomization free energy at 298.15 K (kcal/mol): -1708.873296885