Molecule SMILES: COC1COCC11CC1
Rotational constants A, B, C (GHz): 2.19721, 1.55139, 1.03875
Dipole moment mu (Debye): 1.2558
Isotropic polarizability alpha (Bohr^3): 78.84
HOMO energy (Hartree): -0.2448
LUMO energy (Hartree): 0.0741
HOMO-LUMO gap (Hartree): 0.3188
Electronic spatial extent r2 (Bohr^2): 1218.2777
Zero-point vibrational energy (Hartree): 0.182541
Internal energy at 0 K (Hartree): -424.200184
Internal energy at 298.15 K (Hartree): -424.191227
Enthalpy at 298.15 K (Hartree): -424.190283
Free energy at 298.15 K (Hartree): -424.234666
Heat capacity at 298.15 K (cal/mol K): 33.454
Atomization energy at 0 K (kcal/mol): -1970.595378114
Atomization energy at 298.15 K (kcal/mol): -1983.6387801881
Atomization enthalpy at 298.15 K (kcal/mol): -1995.4936802161
Atomization free energy at 298.15 K (kcal/mol): -1829.351259831