Molecule SMILES: OC1C2CC1C21COC1
Rotational constants A, B, C (GHz): 4.04276, 1.19638, 1.05105
Dipole moment mu (Debye): 1.9588
Isotropic polarizability alpha (Bohr^3): 74.82
HOMO energy (Hartree): -0.2452
LUMO energy (Hartree): 0.0634
HOMO-LUMO gap (Hartree): 0.3086
Electronic spatial extent r2 (Bohr^2): 1154.2752
Zero-point vibrational energy (Hartree): 0.159602
Internal energy at 0 K (Hartree): -422.940751
Internal energy at 298.15 K (Hartree): -422.932902
Enthalpy at 298.15 K (Hartree): -422.931958
Free energy at 298.15 K (Hartree): -422.973151
Heat capacity at 298.15 K (cal/mol K): 30.662
Atomization energy at 0 K (kcal/mol): -1808.141455631
Atomization energy at 298.15 K (kcal/mol): -1820.103032189
Atomization enthalpy at 298.15 K (kcal/mol): -1830.771940207
Atomization free energy at 298.15 K (kcal/mol): -1678.961825382