Molecule SMILES: C1OC1C1OC11CCC1
Rotational constants A, B, C (GHz): 3.72821, 0.99134, 0.90912
Dipole moment mu (Debye): 0.4175
Isotropic polarizability alpha (Bohr^3): 76.77
HOMO energy (Hartree): -0.262
LUMO energy (Hartree): 0.0604
HOMO-LUMO gap (Hartree): 0.3225
Electronic spatial extent r2 (Bohr^2): 1344.8337
Zero-point vibrational energy (Hartree): 0.1583
Internal energy at 0 K (Hartree): -422.969984
Internal energy at 298.15 K (Hartree): -422.961594
Enthalpy at 298.15 K (Hartree): -422.96065
Free energy at 298.15 K (Hartree): -423.003803
Heat capacity at 298.15 K (cal/mol K): 31.379
Atomization energy at 0 K (kcal/mol): -1826.4854262281
Atomization energy at 298.15 K (kcal/mol): -1838.1075204171
Atomization enthalpy at 298.15 K (kcal/mol): -1848.776428435
Atomization free energy at 298.15 K (kcal/mol): -1698.19623125