Molecule SMILES: C1CC11C2OC1C1OC21
Rotational constants A, B, C (GHz): 3.03786, 1.85809, 1.50187
Dipole moment mu (Debye): 0.2261
Isotropic polarizability alpha (Bohr^3): 70.28
HOMO energy (Hartree): -0.2371
LUMO energy (Hartree): 0.066
HOMO-LUMO gap (Hartree): 0.303
Electronic spatial extent r2 (Bohr^2): 906.7161
Zero-point vibrational energy (Hartree): 0.136534
Internal energy at 0 K (Hartree): -421.732847
Internal energy at 298.15 K (Hartree): -421.726254
Enthalpy at 298.15 K (Hartree): -421.72531
Free energy at 298.15 K (Hartree): -421.76351
Heat capacity at 298.15 K (cal/mol K): 27.521
Atomization energy at 0 K (kcal/mol): -1678.0224444091
Atomization energy at 298.15 K (kcal/mol): -1688.995066783
Atomization enthalpy at 298.15 K (kcal/mol): -1698.477982791
Atomization free energy at 298.15 K (kcal/mol): -1561.123792799