Molecule SMILES: CC1OCCC=CC1=O
Rotational constants A, B, C (GHz): 2.39452, 1.58243, 1.06235
Dipole moment mu (Debye): 3.1379
Isotropic polarizability alpha (Bohr^3): 79.83
HOMO energy (Hartree): -0.2348
LUMO energy (Hartree): -0.0531
HOMO-LUMO gap (Hartree): 0.1817
Electronic spatial extent r2 (Bohr^2): 1158.9706
Zero-point vibrational energy (Hartree): 0.159582
Internal energy at 0 K (Hartree): -423.050987
Internal energy at 298.15 K (Hartree): -423.0425
Enthalpy at 298.15 K (Hartree): -423.041556
Free energy at 298.15 K (Hartree): -423.08443
Heat capacity at 298.15 K (cal/mol K): 32.118
Atomization energy at 0 K (kcal/mol): -1877.3155377551
Atomization energy at 298.15 K (kcal/mol): -1888.8767635711
Atomization enthalpy at 298.15 K (kcal/mol): -1899.545671589
Atomization free energy at 298.15 K (kcal/mol): -1748.7903993931