Molecule SMILES: OC1C2CCCOCC12
Rotational constants A, B, C (GHz): 2.59577, 1.42233, 1.14904
Dipole moment mu (Debye): 1.1873
Isotropic polarizability alpha (Bohr^3): 78.08
HOMO energy (Hartree): -0.2357
LUMO energy (Hartree): 0.0691
HOMO-LUMO gap (Hartree): 0.3048
Electronic spatial extent r2 (Bohr^2): 1146.5421
Zero-point vibrational energy (Hartree): 0.184905
Internal energy at 0 K (Hartree): -424.209159
Internal energy at 298.15 K (Hartree): -424.20102
Enthalpy at 298.15 K (Hartree): -424.200076
Free energy at 298.15 K (Hartree): -424.241504
Heat capacity at 298.15 K (cal/mol K): 32.628
Atomization energy at 0 K (kcal/mol): -1976.2272713891
Atomization energy at 298.15 K (kcal/mol): -1989.7839758251
Atomization enthalpy at 298.15 K (kcal/mol): -2001.6388758531
Atomization free energy at 298.15 K (kcal/mol): -1833.642166373