Molecule SMILES: COC1CC2CCOC12
Rotational constants A, B, C (GHz): 2.78141, 1.49883, 1.21468
Dipole moment mu (Debye): 1.039
Isotropic polarizability alpha (Bohr^3): 77.84
HOMO energy (Hartree): -0.2256
LUMO energy (Hartree): 0.0714
HOMO-LUMO gap (Hartree): 0.2969
Electronic spatial extent r2 (Bohr^2): 1113.6134
Zero-point vibrational energy (Hartree): 0.184014
Internal energy at 0 K (Hartree): -424.211598
Internal energy at 298.15 K (Hartree): -424.203319
Enthalpy at 298.15 K (Hartree): -424.202375
Free energy at 298.15 K (Hartree): -424.244589
Heat capacity at 298.15 K (cal/mol K): 31.867
Atomization energy at 0 K (kcal/mol): -1977.7577658401
Atomization energy at 298.15 K (kcal/mol): -1991.2266190161
Atomization enthalpy at 298.15 K (kcal/mol): -2003.081519044
Atomization free energy at 298.15 K (kcal/mol): -1835.5780316381