Molecule SMILES: COC1CC2COC2C1
Rotational constants A, B, C (GHz): 4.11079, 1.01455, 0.90882
Dipole moment mu (Debye): 1.9599
Isotropic polarizability alpha (Bohr^3): 78.48
HOMO energy (Hartree): -0.2391
LUMO energy (Hartree): 0.0729
HOMO-LUMO gap (Hartree): 0.312
Electronic spatial extent r2 (Bohr^2): 1343.7585
Zero-point vibrational energy (Hartree): 0.183537
Internal energy at 0 K (Hartree): -424.2073
Internal energy at 298.15 K (Hartree): -424.198745
Enthalpy at 298.15 K (Hartree): -424.197801
Free energy at 298.15 K (Hartree): -424.241182
Heat capacity at 298.15 K (cal/mol K): 32.048
Atomization energy at 0 K (kcal/mol): -1975.060732158
Atomization energy at 298.15 K (kcal/mol): -1988.35639285
Atomization enthalpy at 298.15 K (kcal/mol): -2000.2112928781
Atomization free energy at 298.15 K (kcal/mol): -1833.4401084751