Molecule SMILES: CC1OCC2(C)OC12C
Rotational constants A, B, C (GHz): 2.45834, 1.6577, 1.18802
Dipole moment mu (Debye): 2.371
Isotropic polarizability alpha (Bohr^3): 78.55
HOMO energy (Hartree): -0.2471
LUMO energy (Hartree): 0.0819
HOMO-LUMO gap (Hartree): 0.329
Electronic spatial extent r2 (Bohr^2): 1129.1254
Zero-point vibrational energy (Hartree): 0.180464
Internal energy at 0 K (Hartree): -424.234565
Internal energy at 298.15 K (Hartree): -424.225129
Enthalpy at 298.15 K (Hartree): -424.224185
Free energy at 298.15 K (Hartree): -424.268099
Heat capacity at 298.15 K (cal/mol K): 35.746
Atomization energy at 0 K (kcal/mol): -1992.169765043
Atomization energy at 298.15 K (kcal/mol): -2004.9125903061
Atomization enthalpy at 298.15 K (kcal/mol): -2016.767490334
Atomization free energy at 298.15 K (kcal/mol): -1850.3307682281