Molecule SMILES: OC1CCC1CC1CO1
Rotational constants A, B, C (GHz): 3.3709, 0.89502, 0.78828
Dipole moment mu (Debye): 2.2191
Isotropic polarizability alpha (Bohr^3): 79.08
HOMO energy (Hartree): -0.2566
LUMO energy (Hartree): 0.0715
HOMO-LUMO gap (Hartree): 0.3281
Electronic spatial extent r2 (Bohr^2): 1498.8422
Zero-point vibrational energy (Hartree): 0.181845
Internal energy at 0 K (Hartree): -424.186668
Internal energy at 298.15 K (Hartree): -424.177378
Enthalpy at 298.15 K (Hartree): -424.176433
Free energy at 298.15 K (Hartree): -424.221542
Heat capacity at 298.15 K (cal/mol K): 34.352
Atomization energy at 0 K (kcal/mol): -1962.1139664701
Atomization energy at 298.15 K (kcal/mol): -1974.948408047
Atomization enthalpy at 298.15 K (kcal/mol): -1986.802680566
Atomization free energy at 298.15 K (kcal/mol): -1821.1158317151