Molecule SMILES: COC1CC11COC1C
Rotational constants A, B, C (GHz): 2.42984, 1.17619, 1.13541
Dipole moment mu (Debye): 1.519
Isotropic polarizability alpha (Bohr^3): 79.32
HOMO energy (Hartree): -0.2344
LUMO energy (Hartree): 0.076
HOMO-LUMO gap (Hartree): 0.3104
Electronic spatial extent r2 (Bohr^2): 1251.5157
Zero-point vibrational energy (Hartree): 0.180411
Internal energy at 0 K (Hartree): -424.178445
Internal energy at 298.15 K (Hartree): -424.168835
Enthalpy at 298.15 K (Hartree): -424.167891
Free energy at 298.15 K (Hartree): -424.213096
Heat capacity at 298.15 K (cal/mol K): 35.17
Atomization energy at 0 K (kcal/mol): -1956.9539599631
Atomization energy at 298.15 K (kcal/mol): -1969.58759866
Atomization enthalpy at 298.15 K (kcal/mol): -1981.442498688
Atomization free energy at 298.15 K (kcal/mol): -1815.815890701