Molecule SMILES: C1CC(O1)C1CCO1
Rotational constants A, B, C (GHz): 4.26087, 1.58342, 1.55647
Dipole moment mu (Debye): 1.0145
Isotropic polarizability alpha (Bohr^3): 67.09
HOMO energy (Hartree): -0.2357
LUMO energy (Hartree): 0.0833
HOMO-LUMO gap (Hartree): 0.319
Electronic spatial extent r2 (Bohr^2): 909.0961
Zero-point vibrational energy (Hartree): 0.154826
Internal energy at 0 K (Hartree): -384.899967
Internal energy at 298.15 K (Hartree): -384.892505
Enthalpy at 298.15 K (Hartree): -384.891561
Free energy at 298.15 K (Hartree): -384.93244
Heat capacity at 298.15 K (cal/mol K): 27.012
Atomization energy at 0 K (kcal/mol): -1686.3971795231
Atomization energy at 298.15 K (kcal/mol): -1697.712421811
Atomization enthalpy at 298.15 K (kcal/mol): -1707.788961333
Atomization free energy at 298.15 K (kcal/mol): -1566.390475836