Molecule SMILES: CCOC1COC2CC12
Rotational constants A, B, C (GHz): 3.89973, 0.95666, 0.85278
Dipole moment mu (Debye): 1.2725
Isotropic polarizability alpha (Bohr^3): 78.61
HOMO energy (Hartree): -0.2307
LUMO energy (Hartree): 0.0806
HOMO-LUMO gap (Hartree): 0.3113
Electronic spatial extent r2 (Bohr^2): 1428.2459
Zero-point vibrational energy (Hartree): 0.18247
Internal energy at 0 K (Hartree): -424.203491
Internal energy at 298.15 K (Hartree): -424.194574
Enthalpy at 298.15 K (Hartree): -424.19363
Free energy at 298.15 K (Hartree): -424.237829
Heat capacity at 298.15 K (cal/mol K): 33.265
Atomization energy at 0 K (kcal/mol): -1972.670550377
Atomization energy at 298.15 K (kcal/mol): -1985.739052811
Atomization enthalpy at 298.15 K (kcal/mol): -1997.593952839
Atomization free energy at 298.15 K (kcal/mol): -1831.336070798