Molecule SMILES: CCC1OC1CCC=O
Rotational constants A, B, C (GHz): 4.43689, 0.59643, 0.56853
Dipole moment mu (Debye): 3.0761
Isotropic polarizability alpha (Bohr^3): 81.32
HOMO energy (Hartree): -0.2507
LUMO energy (Hartree): -0.0218
HOMO-LUMO gap (Hartree): 0.229
Electronic spatial extent r2 (Bohr^2): 1979.7721
Zero-point vibrational energy (Hartree): 0.179538
Internal energy at 0 K (Hartree): -424.22222
Internal energy at 298.15 K (Hartree): -424.211788
Enthalpy at 298.15 K (Hartree): -424.210844
Free energy at 298.15 K (Hartree): -424.259683
Heat capacity at 298.15 K (cal/mol K): 36.045
Atomization energy at 0 K (kcal/mol): -1984.4231664381
Atomization energy at 298.15 K (kcal/mol): -1996.540992737
Atomization enthalpy at 298.15 K (kcal/mol): -2008.395892765
Atomization free energy at 298.15 K (kcal/mol): -1845.049652484