Molecule SMILES: CC1(CC1)OC2COC2
Rotational constants A, B, C (GHz): 3.78463, 0.96632, 0.85557
Dipole moment mu (Debye): 2.3126
Isotropic polarizability alpha (Bohr^3): 78.97
HOMO energy (Hartree): -0.2455
LUMO energy (Hartree): 0.0701
HOMO-LUMO gap (Hartree): 0.3156
Electronic spatial extent r2 (Bohr^2): 1406.9207
Zero-point vibrational energy (Hartree): 0.180777
Internal energy at 0 K (Hartree): -424.180012
Internal energy at 298.15 K (Hartree): -424.170722
Enthalpy at 298.15 K (Hartree): -424.169778
Free energy at 298.15 K (Hartree): -424.214881
Heat capacity at 298.15 K (cal/mol K): 34.464
Atomization energy at 0 K (kcal/mol): -1957.937266566
Atomization energy at 298.15 K (kcal/mol): -1970.771708143
Atomization enthalpy at 298.15 K (kcal/mol): -1982.6266081711
Atomization free energy at 298.15 K (kcal/mol): -1816.935994266