Molecule SMILES: C1C2C3CCOC1OC23
Rotational constants A, B, C (GHz): 2.48371, 2.13884, 1.66568
Dipole moment mu (Debye): 1.9318
Isotropic polarizability alpha (Bohr^3): 72.86
HOMO energy (Hartree): -0.2408
LUMO energy (Hartree): 0.0762
HOMO-LUMO gap (Hartree): 0.3171
Electronic spatial extent r2 (Bohr^2): 896.3169
Zero-point vibrational energy (Hartree): 0.163423
Internal energy at 0 K (Hartree): -423.026019
Internal energy at 298.15 K (Hartree): -423.019486
Enthalpy at 298.15 K (Hartree): -423.018541
Free energy at 298.15 K (Hartree): -423.056594
Heat capacity at 298.15 K (cal/mol K): 27.592
Atomization energy at 0 K (kcal/mol): -1861.6478930431
Atomization energy at 298.15 K (kcal/mol): -1874.435271445
Atomization enthalpy at 298.15 K (kcal/mol): -1885.1035519541
Atomization free energy at 298.15 K (kcal/mol): -1731.3230588691