Molecule SMILES: CC1OC11CCC1=O
Rotational constants A, B, C (GHz): 3.61675, 1.65457, 1.35175
Dipole moment mu (Debye): 3.4889
Isotropic polarizability alpha (Bohr^3): 66.71
HOMO energy (Hartree): -0.2414
LUMO energy (Hartree): -0.037
HOMO-LUMO gap (Hartree): 0.2044
Electronic spatial extent r2 (Bohr^2): 945.5635
Zero-point vibrational energy (Hartree): 0.12852
Internal energy at 0 K (Hartree): -383.731504
Internal energy at 298.15 K (Hartree): -383.723694
Enthalpy at 298.15 K (Hartree): -383.72275
Free energy at 298.15 K (Hartree): -383.763803
Heat capacity at 298.15 K (cal/mol K): 28.558
Atomization energy at 0 K (kcal/mol): -1581.02775077
Atomization energy at 298.15 K (kcal/mol): -1590.347514438
Atomization enthalpy at 298.15 K (kcal/mol): -1599.23806195
Atomization free energy at 298.15 K (kcal/mol): -1474.282822289