Molecule SMILES: C1C2CC3OC12CCO3
Rotational constants A, B, C (GHz): 2.70969, 2.03949, 1.60381
Dipole moment mu (Debye): 1.9219
Isotropic polarizability alpha (Bohr^3): 73.85
HOMO energy (Hartree): -0.2481
LUMO energy (Hartree): 0.0799
HOMO-LUMO gap (Hartree): 0.3279
Electronic spatial extent r2 (Bohr^2): 904.3398
Zero-point vibrational energy (Hartree): 0.162415
Internal energy at 0 K (Hartree): -423.009167
Internal energy at 298.15 K (Hartree): -423.002532
Enthalpy at 298.15 K (Hartree): -423.001587
Free energy at 298.15 K (Hartree): -423.039708
Heat capacity at 298.15 K (cal/mol K): 28.254
Atomization energy at 0 K (kcal/mol): -1851.0731113751
Atomization energy at 298.15 K (kcal/mol): -1863.796483859
Atomization enthalpy at 298.15 K (kcal/mol): -1874.464764368
Atomization free energy at 298.15 K (kcal/mol): -1720.726941895