Molecule SMILES: COC1(C)COCC1C
Rotational constants A, B, C (GHz): 1.97737, 1.54234, 1.26121
Dipole moment mu (Debye): 1.9644
Isotropic polarizability alpha (Bohr^3): 81.32
HOMO energy (Hartree): -0.237
LUMO energy (Hartree): 0.0723
HOMO-LUMO gap (Hartree): 0.3094
Electronic spatial extent r2 (Bohr^2): 1186.6474
Zero-point vibrational energy (Hartree): 0.204363
Internal energy at 0 K (Hartree): -425.426153
Internal energy at 298.15 K (Hartree): -425.415996
Enthalpy at 298.15 K (Hartree): -425.415051
Free energy at 298.15 K (Hartree): -425.460886
Heat capacity at 298.15 K (cal/mol K): 37.633
Atomization energy at 0 K (kcal/mol): -2112.0503394211
Atomization energy at 298.15 K (kcal/mol): -2126.117836183
Atomization enthalpy at 298.15 K (kcal/mol): -2139.158100712
Atomization free energy at 298.15 K (kcal/mol): -1957.592764125