Molecule SMILES: CC1OC2COCCC12
Rotational constants A, B, C (GHz): 2.4209, 1.63644, 1.36409
Dipole moment mu (Debye): 2.3562
Isotropic polarizability alpha (Bohr^3): 77.36
HOMO energy (Hartree): -0.2341
LUMO energy (Hartree): 0.0773
HOMO-LUMO gap (Hartree): 0.3114
Electronic spatial extent r2 (Bohr^2): 1061.4687
Zero-point vibrational energy (Hartree): 0.184827
Internal energy at 0 K (Hartree): -424.216695
Internal energy at 298.15 K (Hartree): -424.208682
Enthalpy at 298.15 K (Hartree): -424.207737
Free energy at 298.15 K (Hartree): -424.249491
Heat capacity at 298.15 K (cal/mol K): 31.423
Atomization energy at 0 K (kcal/mol): -1980.9561792131
Atomization energy at 298.15 K (kcal/mol): -1994.5919497831
Atomization enthalpy at 298.15 K (kcal/mol): -2006.446222302
Atomization free energy at 298.15 K (kcal/mol): -1838.654080756