Molecule SMILES: COC1COCCCO1
Rotational constants A, B, C (GHz): 3.2082, 1.15108, 0.9167
Dipole moment mu (Debye): 1.2225
Isotropic polarizability alpha (Bohr^3): 75.86
HOMO energy (Hartree): -0.2447
LUMO energy (Hartree): 0.0812
HOMO-LUMO gap (Hartree): 0.3258
Electronic spatial extent r2 (Bohr^2): 1320.7094
Zero-point vibrational energy (Hartree): 0.182819
Internal energy at 0 K (Hartree): -461.347365
Internal energy at 298.15 K (Hartree): -461.338181
Enthalpy at 298.15 K (Hartree): -461.337237
Free energy at 298.15 K (Hartree): -461.381676
Heat capacity at 298.15 K (cal/mol K): 33.702
Atomization energy at 0 K (kcal/mol): -1926.2769274801
Atomization energy at 298.15 K (kcal/mol): -1939.177257502
Atomization enthalpy at 298.15 K (kcal/mol): -1951.03215753
Atomization free energy at 298.15 K (kcal/mol): -1784.669481486