Molecule SMILES: C1OC11C2CCC1OC2
Rotational constants A, B, C (GHz): 2.64095, 1.76841, 1.578
Dipole moment mu (Debye): 2.7472
Isotropic polarizability alpha (Bohr^3): 73.62
HOMO energy (Hartree): -0.2371
LUMO energy (Hartree): 0.0807
HOMO-LUMO gap (Hartree): 0.3178
Electronic spatial extent r2 (Bohr^2): 948.2988
Zero-point vibrational energy (Hartree): 0.161698
Internal energy at 0 K (Hartree): -423.010148
Internal energy at 298.15 K (Hartree): -423.003062
Enthalpy at 298.15 K (Hartree): -423.002117
Free energy at 298.15 K (Hartree): -423.041414
Heat capacity at 298.15 K (cal/mol K): 28.763
Atomization energy at 0 K (kcal/mol): -1851.6886977041
Atomization energy at 298.15 K (kcal/mol): -1864.1290636291
Atomization enthalpy at 298.15 K (kcal/mol): -1874.797344138
Atomization free energy at 298.15 K (kcal/mol): -1721.797472249