Molecule SMILES: CCOCC1CCC1=O
Rotational constants A, B, C (GHz): 4.1274, 0.70646, 0.62793
Dipole moment mu (Debye): 2.1277
Isotropic polarizability alpha (Bohr^3): 81.22
HOMO energy (Hartree): -0.2414
LUMO energy (Hartree): -0.0196
HOMO-LUMO gap (Hartree): 0.2218
Electronic spatial extent r2 (Bohr^2): 1810.9422
Zero-point vibrational energy (Hartree): 0.180161
Internal energy at 0 K (Hartree): -424.23023
Internal energy at 298.15 K (Hartree): -424.220137
Enthalpy at 298.15 K (Hartree): -424.219193
Free energy at 298.15 K (Hartree): -424.266856
Heat capacity at 298.15 K (cal/mol K): 35.399
Atomization energy at 0 K (kcal/mol): -1989.4495135281
Atomization energy at 298.15 K (kcal/mol): -2001.7800653781
Atomization enthalpy at 298.15 K (kcal/mol): -2013.634965406
Atomization free energy at 298.15 K (kcal/mol): -1849.550774541