Molecule SMILES: C1C2OC3OCC=C3C12
Rotational constants A, B, C (GHz): 3.6741, 1.59981, 1.27506
Dipole moment mu (Debye): 2.8076
Isotropic polarizability alpha (Bohr^3): 73.91
HOMO energy (Hartree): -0.2426
LUMO energy (Hartree): -0.0016
HOMO-LUMO gap (Hartree): 0.241
Electronic spatial extent r2 (Bohr^2): 983.1696
Zero-point vibrational energy (Hartree): 0.13782
Internal energy at 0 K (Hartree): -421.801048
Internal energy at 298.15 K (Hartree): -421.794288
Enthalpy at 298.15 K (Hartree): -421.793344
Free energy at 298.15 K (Hartree): -421.832328
Heat capacity at 298.15 K (cal/mol K): 26.99
Atomization energy at 0 K (kcal/mol): -1720.819185718
Atomization energy at 298.15 K (kcal/mol): -1731.6870140891
Atomization enthalpy at 298.15 K (kcal/mol): -1741.169930097
Atomization free energy at 298.15 K (kcal/mol): -1604.307707161