Molecule SMILES: C1OC2CC1C1OC21
Rotational constants A, B, C (GHz): 3.95823, 2.36768, 2.18996
Dipole moment mu (Debye): 1.1993
Isotropic polarizability alpha (Bohr^3): 61.73
HOMO energy (Hartree): -0.246
LUMO energy (Hartree): 0.0862
HOMO-LUMO gap (Hartree): 0.3322
Electronic spatial extent r2 (Bohr^2): 691.9173
Zero-point vibrational energy (Hartree): 0.13383
Internal energy at 0 K (Hartree): -383.71879
Internal energy at 298.15 K (Hartree): -383.713344
Enthalpy at 298.15 K (Hartree): -383.7124
Free energy at 298.15 K (Hartree): -383.748006
Heat capacity at 298.15 K (cal/mol K): 23.044
Atomization energy at 0 K (kcal/mol): -1573.0496013441
Atomization energy at 298.15 K (kcal/mol): -1583.8527962881
Atomization enthalpy at 298.15 K (kcal/mol): -1592.7433438
Atomization free energy at 298.15 K (kcal/mol): -1464.370062616