Molecule SMILES: CCC12CCOCC1O2
Rotational constants A, B, C (GHz): 3.30417, 1.22052, 1.03689
Dipole moment mu (Debye): 1.3181
Isotropic polarizability alpha (Bohr^3): 78.06
HOMO energy (Hartree): -0.249
LUMO energy (Hartree): 0.0795
HOMO-LUMO gap (Hartree): 0.3285
Electronic spatial extent r2 (Bohr^2): 1234.2873
Zero-point vibrational energy (Hartree): 0.183187
Internal energy at 0 K (Hartree): -424.222251
Internal energy at 298.15 K (Hartree): -424.213596
Enthalpy at 298.15 K (Hartree): -424.212652
Free energy at 298.15 K (Hartree): -424.255591
Heat capacity at 298.15 K (cal/mol K): 33.203
Atomization energy at 0 K (kcal/mol): -1984.4426192171
Atomization energy at 298.15 K (kcal/mol): -1997.6755290091
Atomization enthalpy at 298.15 K (kcal/mol): -2009.530429037
Atomization free energy at 298.15 K (kcal/mol): -1842.481885656