Molecule SMILES: C1CC11C2OC2C2OC12
Rotational constants A, B, C (GHz): 2.95214, 1.75988, 1.39929
Dipole moment mu (Debye): 3.2517
Isotropic polarizability alpha (Bohr^3): 71.07
HOMO energy (Hartree): -0.2616
LUMO energy (Hartree): 0.0541
HOMO-LUMO gap (Hartree): 0.3157
Electronic spatial extent r2 (Bohr^2): 949.7505
Zero-point vibrational energy (Hartree): 0.136539
Internal energy at 0 K (Hartree): -421.768776
Internal energy at 298.15 K (Hartree): -421.761937
Enthalpy at 298.15 K (Hartree): -421.760993
Free energy at 298.15 K (Hartree): -421.799861
Heat capacity at 298.15 K (cal/mol K): 27.829
Atomization energy at 0 K (kcal/mol): -1700.5682152701
Atomization energy at 298.15 K (kcal/mol): -1711.38647043
Atomization enthalpy at 298.15 K (kcal/mol): -1720.869386438
Atomization free energy at 298.15 K (kcal/mol): -1583.9343724581