Molecule SMILES: CC1CC2OC1CCO2
Rotational constants A, B, C (GHz): 2.44495, 1.70958, 1.53048
Dipole moment mu (Debye): 2.2285
Isotropic polarizability alpha (Bohr^3): 75.79
HOMO energy (Hartree): -0.2491
LUMO energy (Hartree): 0.0726
HOMO-LUMO gap (Hartree): 0.3217
Electronic spatial extent r2 (Bohr^2): 1006.5835
Zero-point vibrational energy (Hartree): 0.186048
Internal energy at 0 K (Hartree): -424.247985
Internal energy at 298.15 K (Hartree): -424.240504
Enthalpy at 298.15 K (Hartree): -424.23956
Free energy at 298.15 K (Hartree): -424.279472
Heat capacity at 298.15 K (cal/mol K): 30.829
Atomization energy at 0 K (kcal/mol): -2000.5909358231
Atomization energy at 298.15 K (kcal/mol): -2014.560541181
Atomization enthalpy at 298.15 K (kcal/mol): -2026.415441209
Atomization free energy at 298.15 K (kcal/mol): -1857.467428085