Molecule SMILES: OC1C2OC3CC3C12O
Rotational constants A, B, C (GHz): 2.24507, 1.891, 1.5194
Dipole moment mu (Debye): 1.0666
Isotropic polarizability alpha (Bohr^3): 66.41
HOMO energy (Hartree): -0.2297
LUMO energy (Hartree): 0.0675
HOMO-LUMO gap (Hartree): 0.2972
Electronic spatial extent r2 (Bohr^2): 941.6441
Zero-point vibrational energy (Hartree): 0.135568
Internal energy at 0 K (Hartree): -458.903568
Internal energy at 298.15 K (Hartree): -458.895929
Enthalpy at 298.15 K (Hartree): -458.894985
Free energy at 298.15 K (Hartree): -458.935152
Heat capacity at 298.15 K (cal/mol K): 30.835
Atomization energy at 0 K (kcal/mol): -1648.4755556351
Atomization energy at 298.15 K (kcal/mol): -1658.791176086
Atomization enthalpy at 298.15 K (kcal/mol): -1668.274092094
Atomization free energy at 298.15 K (kcal/mol): -1531.8988161421