Molecule SMILES: OC1CC1C1OCC1=O
Rotational constants A, B, C (GHz): 2.83597, 1.40921, 1.11237
Dipole moment mu (Debye): 1.9885
Isotropic polarizability alpha (Bohr^3): 68.33
HOMO energy (Hartree): -0.2397
LUMO energy (Hartree): -0.0506
HOMO-LUMO gap (Hartree): 0.1891
Electronic spatial extent r2 (Bohr^2): 1099.3732
Zero-point vibrational energy (Hartree): 0.134672
Internal energy at 0 K (Hartree): -458.930765
Internal energy at 298.15 K (Hartree): -458.922576
Enthalpy at 298.15 K (Hartree): -458.921632
Free energy at 298.15 K (Hartree): -458.963842
Heat capacity at 298.15 K (cal/mol K): 30.825
Atomization energy at 0 K (kcal/mol): -1665.5419179081
Atomization energy at 298.15 K (kcal/mol): -1675.5124084091
Atomization enthalpy at 298.15 K (kcal/mol): -1684.995324417
Atomization free energy at 298.15 K (kcal/mol): -1549.9020493521