Molecule SMILES: C1CC2COCOCC12
Rotational constants A, B, C (GHz): 2.86846, 1.47914, 1.07788
Dipole moment mu (Debye): 1.9313
Isotropic polarizability alpha (Bohr^3): 77.62
HOMO energy (Hartree): -0.2503
LUMO energy (Hartree): 0.0778
HOMO-LUMO gap (Hartree): 0.3281
Electronic spatial extent r2 (Bohr^2): 1150.5258
Zero-point vibrational energy (Hartree): 0.185618
Internal energy at 0 K (Hartree): -424.213552
Internal energy at 298.15 K (Hartree): -424.205738
Enthalpy at 298.15 K (Hartree): -424.204794
Free energy at 298.15 K (Hartree): -424.24697
Heat capacity at 298.15 K (cal/mol K): 30.648
Atomization energy at 0 K (kcal/mol): -1978.9839184261
Atomization energy at 298.15 K (kcal/mol): -1992.744563287
Atomization enthalpy at 298.15 K (kcal/mol): -2004.599463315
Atomization free energy at 298.15 K (kcal/mol): -1837.072130567