Molecule SMILES: C1OC2CC3COC12C3
Rotational constants A, B, C (GHz): 2.97715, 1.86937, 1.53652
Dipole moment mu (Debye): 1.7124
Isotropic polarizability alpha (Bohr^3): 73.47
HOMO energy (Hartree): -0.2364
LUMO energy (Hartree): 0.0676
HOMO-LUMO gap (Hartree): 0.3039
Electronic spatial extent r2 (Bohr^2): 918.4796
Zero-point vibrational energy (Hartree): 0.162559
Internal energy at 0 K (Hartree): -422.995969
Internal energy at 298.15 K (Hartree): -422.989467
Enthalpy at 298.15 K (Hartree): -422.988522
Free energy at 298.15 K (Hartree): -423.026463
Heat capacity at 298.15 K (cal/mol K): 27.674
Atomization energy at 0 K (kcal/mol): -1842.7912475931
Atomization energy at 298.15 K (kcal/mol): -1855.5980787741
Atomization enthalpy at 298.15 K (kcal/mol): -1866.266359283
Atomization free energy at 298.15 K (kcal/mol): -1712.41558519