Molecule SMILES: O=C1CCC1CC1CO1
Rotational constants A, B, C (GHz): 3.59991, 0.91087, 0.79537
Dipole moment mu (Debye): 3.52
Isotropic polarizability alpha (Bohr^3): 76.14
HOMO energy (Hartree): -0.2455
LUMO energy (Hartree): -0.0249
HOMO-LUMO gap (Hartree): 0.2206
Electronic spatial extent r2 (Bohr^2): 1451.589
Zero-point vibrational energy (Hartree): 0.157966
Internal energy at 0 K (Hartree): -423.011094
Internal energy at 298.15 K (Hartree): -423.002244
Enthalpy at 298.15 K (Hartree): -423.0013
Free energy at 298.15 K (Hartree): -423.045881
Heat capacity at 298.15 K (cal/mol K): 32.091
Atomization energy at 0 K (kcal/mol): -1852.2823212181
Atomization energy at 298.15 K (kcal/mol): -1863.6157612671
Atomization enthalpy at 298.15 K (kcal/mol): -1874.284669285
Atomization free energy at 298.15 K (kcal/mol): -1724.6005549521