Molecule SMILES: CC1OC11C2C3OC2C13
Rotational constants A, B, C (GHz): 4.70663, 1.18428, 1.10763
Dipole moment mu (Debye): 2.0592
Isotropic polarizability alpha (Bohr^3): 72.02
HOMO energy (Hartree): -0.2346
LUMO energy (Hartree): 0.081
HOMO-LUMO gap (Hartree): 0.3156
Electronic spatial extent r2 (Bohr^2): 1117.0208
Zero-point vibrational energy (Hartree): 0.134513
Internal energy at 0 K (Hartree): -421.704494
Internal energy at 298.15 K (Hartree): -421.697192
Enthalpy at 298.15 K (Hartree): -421.696248
Free energy at 298.15 K (Hartree): -421.736189
Heat capacity at 298.15 K (cal/mol K): 28.854
Atomization energy at 0 K (kcal/mol): -1660.2306817321
Atomization energy at 298.15 K (kcal/mol): -1670.758400225
Atomization enthalpy at 298.15 K (kcal/mol): -1680.2413162331
Atomization free energy at 298.15 K (kcal/mol): -1543.9796194101