Molecule SMILES: C1CC2(COC1)COC2
Rotational constants A, B, C (GHz): 3.24501, 1.26095, 1.12671
Dipole moment mu (Debye): 2.3717
Isotropic polarizability alpha (Bohr^3): 77.62
HOMO energy (Hartree): -0.244
LUMO energy (Hartree): 0.0731
HOMO-LUMO gap (Hartree): 0.3171
Electronic spatial extent r2 (Bohr^2): 1162.2948
Zero-point vibrational energy (Hartree): 0.184863
Internal energy at 0 K (Hartree): -424.212521
Internal energy at 298.15 K (Hartree): -424.204542
Enthalpy at 298.15 K (Hartree): -424.203598
Free energy at 298.15 K (Hartree): -424.245272
Heat capacity at 298.15 K (cal/mol K): 31.072
Atomization energy at 0 K (kcal/mol): -1978.3369566471
Atomization energy at 298.15 K (kcal/mol): -1991.994062523
Atomization enthalpy at 298.15 K (kcal/mol): -2003.848962551
Atomization free energy at 298.15 K (kcal/mol): -1836.0066202851