Molecule SMILES: CC1C2OC(C)OC12C
Rotational constants A, B, C (GHz): 2.32563, 1.55448, 1.25168
Dipole moment mu (Debye): 0.9811
Isotropic polarizability alpha (Bohr^3): 78.81
HOMO energy (Hartree): -0.2388
LUMO energy (Hartree): 0.0894
HOMO-LUMO gap (Hartree): 0.3282
Electronic spatial extent r2 (Bohr^2): 1141.6011
Zero-point vibrational energy (Hartree): 0.180596
Internal energy at 0 K (Hartree): -424.224018
Internal energy at 298.15 K (Hartree): -424.214585
Enthalpy at 298.15 K (Hartree): -424.21364
Free energy at 298.15 K (Hartree): -424.257924
Heat capacity at 298.15 K (cal/mol K): 35.395
Atomization energy at 0 K (kcal/mol): -1985.5514276201
Atomization energy at 298.15 K (kcal/mol): -1998.29613541
Atomization enthalpy at 298.15 K (kcal/mol): -2010.150407929
Atomization free energy at 298.15 K (kcal/mol): -1843.945864153