Molecule SMILES: COC1COC2CC1C2
Rotational constants A, B, C (GHz): 3.29409, 1.27526, 1.11092
Dipole moment mu (Debye): 0.9273
Isotropic polarizability alpha (Bohr^3): 78.31
HOMO energy (Hartree): -0.2364
LUMO energy (Hartree): 0.0855
HOMO-LUMO gap (Hartree): 0.3219
Electronic spatial extent r2 (Bohr^2): 1178.8164
Zero-point vibrational energy (Hartree): 0.183974
Internal energy at 0 K (Hartree): -424.198233
Internal energy at 298.15 K (Hartree): -424.190054
Enthalpy at 298.15 K (Hartree): -424.18911
Free energy at 298.15 K (Hartree): -424.231012
Heat capacity at 298.15 K (cal/mol K): 31.915
Atomization energy at 0 K (kcal/mol): -1969.3711080551
Atomization energy at 298.15 K (kcal/mol): -1982.902712131
Atomization enthalpy at 298.15 K (kcal/mol): -1994.7576121591
Atomization free energy at 298.15 K (kcal/mol): -1827.058341945