Molecule SMILES: OC1(CCCOC1)C=O
Rotational constants A, B, C (GHz): 2.753, 1.24979, 1.20907
Dipole moment mu (Debye): 2.4243
Isotropic polarizability alpha (Bohr^3): 71.59
HOMO energy (Hartree): -0.2497
LUMO energy (Hartree): -0.0383
HOMO-LUMO gap (Hartree): 0.2114
Electronic spatial extent r2 (Bohr^2): 1131.9596
Zero-point vibrational energy (Hartree): 0.159511
Internal energy at 0 K (Hartree): -460.179787
Internal energy at 298.15 K (Hartree): -460.171412
Enthalpy at 298.15 K (Hartree): -460.170468
Free energy at 298.15 K (Hartree): -460.212578
Heat capacity at 298.15 K (cal/mol K): 32.352
Atomization energy at 0 K (kcal/mol): -1821.4628441921
Atomization energy at 298.15 K (kcal/mol): -1833.093723507
Atomization enthalpy at 298.15 K (kcal/mol): -1843.762631525
Atomization free energy at 298.15 K (kcal/mol): -1692.2725462901