Molecule SMILES: CCC12CCOC1CO2
Rotational constants A, B, C (GHz): 2.79688, 1.42463, 1.19571
Dipole moment mu (Debye): 0.9046
Isotropic polarizability alpha (Bohr^3): 77.26
HOMO energy (Hartree): -0.246
LUMO energy (Hartree): 0.0755
HOMO-LUMO gap (Hartree): 0.3215
Electronic spatial extent r2 (Bohr^2): 1138.1649
Zero-point vibrational energy (Hartree): 0.183276
Internal energy at 0 K (Hartree): -424.223991
Internal energy at 298.15 K (Hartree): -424.215507
Enthalpy at 298.15 K (Hartree): -424.214563
Free energy at 298.15 K (Hartree): -424.257048
Heat capacity at 298.15 K (cal/mol K): 32.657
Atomization energy at 0 K (kcal/mol): -1985.5344848771
Atomization energy at 298.15 K (kcal/mol): -1998.8746987081
Atomization enthalpy at 298.15 K (kcal/mol): -2010.729598736
Atomization free energy at 298.15 K (kcal/mol): -1843.3961662691