Molecule SMILES: CC1(COC12COC2)C
Rotational constants A, B, C (GHz): 2.45934, 1.39039, 1.3186
Dipole moment mu (Debye): 2.6697
Isotropic polarizability alpha (Bohr^3): 77.51
HOMO energy (Hartree): -0.2469
LUMO energy (Hartree): 0.0686
HOMO-LUMO gap (Hartree): 0.3155
Electronic spatial extent r2 (Bohr^2): 1123.5531
Zero-point vibrational energy (Hartree): 0.181187
Internal energy at 0 K (Hartree): -424.191456
Internal energy at 298.15 K (Hartree): -424.18235
Enthalpy at 298.15 K (Hartree): -424.181406
Free energy at 298.15 K (Hartree): -424.225513
Heat capacity at 298.15 K (cal/mol K): 34.395
Atomization energy at 0 K (kcal/mol): -1965.1184795621
Atomization energy at 298.15 K (kcal/mol): -1978.068382795
Atomization enthalpy at 298.15 K (kcal/mol): -1989.923282823
Atomization free energy at 298.15 K (kcal/mol): -1823.607669954