Molecule SMILES: O=CCCC1OCC1=O
Rotational constants A, B, C (GHz): 4.31491, 0.70427, 0.63704
Dipole moment mu (Debye): 2.454
Isotropic polarizability alpha (Bohr^3): 71.27
HOMO energy (Hartree): -0.253
LUMO energy (Hartree): -0.0436
HOMO-LUMO gap (Hartree): 0.2094
Electronic spatial extent r2 (Bohr^2): 1671.8101
Zero-point vibrational energy (Hartree): 0.132878
Internal energy at 0 K (Hartree): -458.964154
Internal energy at 298.15 K (Hartree): -458.954934
Enthalpy at 298.15 K (Hartree): -458.95399
Free energy at 298.15 K (Hartree): -458.999995
Heat capacity at 298.15 K (cal/mol K): 31.522
Atomization energy at 0 K (kcal/mol): -1686.4938159091
Atomization energy at 298.15 K (kcal/mol): -1695.817344631
Atomization enthalpy at 298.15 K (kcal/mol): -1705.300260639
Atomization free energy at 298.15 K (kcal/mol): -1572.5883822291