Molecule SMILES: COCC1OCC2CC12
Rotational constants A, B, C (GHz): 3.83858, 0.97335, 0.86085
Dipole moment mu (Debye): 0.7962
Isotropic polarizability alpha (Bohr^3): 79.24
HOMO energy (Hartree): -0.2488
LUMO energy (Hartree): 0.0871
HOMO-LUMO gap (Hartree): 0.3359
Electronic spatial extent r2 (Bohr^2): 1415.5048
Zero-point vibrational energy (Hartree): 0.183004
Internal energy at 0 K (Hartree): -424.205959
Internal energy at 298.15 K (Hartree): -424.197134
Enthalpy at 298.15 K (Hartree): -424.19619
Free energy at 298.15 K (Hartree): -424.240049
Heat capacity at 298.15 K (cal/mol K): 32.839
Atomization energy at 0 K (kcal/mol): -1974.2192425891
Atomization energy at 298.15 K (kcal/mol): -1987.3454758511
Atomization enthalpy at 298.15 K (kcal/mol): -1999.200375879
Atomization free energy at 298.15 K (kcal/mol): -1832.7291407781