Molecule SMILES: CCC1OC2CC12OC
Rotational constants A, B, C (GHz): 2.54238, 1.23541, 0.97104
Dipole moment mu (Debye): 2.0217
Isotropic polarizability alpha (Bohr^3): 78.95
HOMO energy (Hartree): -0.2299
LUMO energy (Hartree): 0.0774
HOMO-LUMO gap (Hartree): 0.3073
Electronic spatial extent r2 (Bohr^2): 1313.7792
Zero-point vibrational energy (Hartree): 0.180272
Internal energy at 0 K (Hartree): -424.172418
Internal energy at 298.15 K (Hartree): -424.162796
Enthalpy at 298.15 K (Hartree): -424.161852
Free energy at 298.15 K (Hartree): -424.207133
Heat capacity at 298.15 K (cal/mol K): 35.374
Atomization energy at 0 K (kcal/mol): -1953.1719632201
Atomization energy at 298.15 K (kcal/mol): -1965.7980718091
Atomization enthalpy at 298.15 K (kcal/mol): -1977.652971837
Atomization free energy at 298.15 K (kcal/mol): -1812.074054534