Molecule SMILES: CC1OCC1CCC=O
Rotational constants A, B, C (GHz): 3.71238, 0.70695, 0.6366
Dipole moment mu (Debye): 1.367
Isotropic polarizability alpha (Bohr^3): 80.11
HOMO energy (Hartree): -0.2485
LUMO energy (Hartree): -0.0242
HOMO-LUMO gap (Hartree): 0.2243
Electronic spatial extent r2 (Bohr^2): 1751.3632
Zero-point vibrational energy (Hartree): 0.180462
Internal energy at 0 K (Hartree): -424.2197
Internal energy at 298.15 K (Hartree): -424.209713
Enthalpy at 298.15 K (Hartree): -424.208769
Free energy at 298.15 K (Hartree): -424.256328
Heat capacity at 298.15 K (cal/mol K): 34.933
Atomization energy at 0 K (kcal/mol): -1982.8418437581
Atomization energy at 298.15 K (kcal/mol): -1995.2389115621
Atomization enthalpy at 298.15 K (kcal/mol): -2007.09381159
Atomization free energy at 298.15 K (kcal/mol): -1842.944359789