Molecule SMILES: O=CCOC1CCC1=O
Rotational constants A, B, C (GHz): 4.04381, 0.80359, 0.70032
Dipole moment mu (Debye): 4.1977
Isotropic polarizability alpha (Bohr^3): 70.54
HOMO energy (Hartree): -0.2399
LUMO energy (Hartree): -0.0367
HOMO-LUMO gap (Hartree): 0.2032
Electronic spatial extent r2 (Bohr^2): 1553.9503
Zero-point vibrational energy (Hartree): 0.132255
Internal energy at 0 K (Hartree): -458.959378
Internal energy at 298.15 K (Hartree): -458.950022
Enthalpy at 298.15 K (Hartree): -458.949077
Free energy at 298.15 K (Hartree): -458.995437
Heat capacity at 298.15 K (cal/mol K): 31.962
Atomization energy at 0 K (kcal/mol): -1683.4968329251
Atomization energy at 298.15 K (kcal/mol): -1692.735020423
Atomization enthalpy at 298.15 K (kcal/mol): -1702.217308922
Atomization free energy at 298.15 K (kcal/mol): -1569.728196207