Molecule SMILES: CCCOC1C2CC1O2
Rotational constants A, B, C (GHz): 5.50561, 0.69687, 0.68783
Dipole moment mu (Debye): 2.0211
Isotropic polarizability alpha (Bohr^3): 80.15
HOMO energy (Hartree): -0.2362
LUMO energy (Hartree): 0.0781
HOMO-LUMO gap (Hartree): 0.3143
Electronic spatial extent r2 (Bohr^2): 1730.7055
Zero-point vibrational energy (Hartree): 0.18118
Internal energy at 0 K (Hartree): -424.148163
Internal energy at 298.15 K (Hartree): -424.139015
Enthalpy at 298.15 K (Hartree): -424.138071
Free energy at 298.15 K (Hartree): -424.183317
Heat capacity at 298.15 K (cal/mol K): 33.524
Atomization energy at 0 K (kcal/mol): -1937.9517324251
Atomization energy at 298.15 K (kcal/mol): -1950.87528028
Atomization enthalpy at 298.15 K (kcal/mol): -1962.730180308
Atomization free energy at 298.15 K (kcal/mol): -1797.12930019