Molecule SMILES: C1COCCC12CCO2
Rotational constants A, B, C (GHz): 3.27964, 1.29566, 1.17173
Dipole moment mu (Debye): 2.1011
Isotropic polarizability alpha (Bohr^3): 77.9
HOMO energy (Hartree): -0.2424
LUMO energy (Hartree): 0.0729
HOMO-LUMO gap (Hartree): 0.3154
Electronic spatial extent r2 (Bohr^2): 1141.7837
Zero-point vibrational energy (Hartree): 0.184612
Internal energy at 0 K (Hartree): -424.221756
Internal energy at 298.15 K (Hartree): -424.213745
Enthalpy at 298.15 K (Hartree): -424.2128
Free energy at 298.15 K (Hartree): -424.254494
Heat capacity at 298.15 K (cal/mol K): 31.419
Atomization energy at 0 K (kcal/mol): -1984.1320022621
Atomization energy at 298.15 K (kcal/mol): -1997.7690278501
Atomization enthalpy at 298.15 K (kcal/mol): -2009.6233003691
Atomization free energy at 298.15 K (kcal/mol): -1841.7935082831