Molecule SMILES: CC1=CCOCCC1=O
Rotational constants A, B, C (GHz): 2.49919, 1.5009, 0.98011
Dipole moment mu (Debye): 2.5705
Isotropic polarizability alpha (Bohr^3): 80.36
HOMO energy (Hartree): -0.2422
LUMO energy (Hartree): -0.0499
HOMO-LUMO gap (Hartree): 0.1924
Electronic spatial extent r2 (Bohr^2): 1204.3389
Zero-point vibrational energy (Hartree): 0.159479
Internal energy at 0 K (Hartree): -423.050636
Internal energy at 298.15 K (Hartree): -423.042019
Enthalpy at 298.15 K (Hartree): -423.041074
Free energy at 298.15 K (Hartree): -423.08433
Heat capacity at 298.15 K (cal/mol K): 32.213
Atomization energy at 0 K (kcal/mol): -1877.0952820961
Atomization energy at 298.15 K (kcal/mol): -1888.574931742
Atomization enthalpy at 298.15 K (kcal/mol): -1899.243212251
Atomization free energy at 298.15 K (kcal/mol): -1748.7276484931