Molecule SMILES: OC1(C2CO2)C2CCC12
Rotational constants A, B, C (GHz): 3.52004, 1.23233, 1.12918
Dipole moment mu (Debye): 1.7173
Isotropic polarizability alpha (Bohr^3): 75.08
HOMO energy (Hartree): -0.2477
LUMO energy (Hartree): 0.0641
HOMO-LUMO gap (Hartree): 0.3117
Electronic spatial extent r2 (Bohr^2): 1146.581
Zero-point vibrational energy (Hartree): 0.158762
Internal energy at 0 K (Hartree): -422.964188
Internal energy at 298.15 K (Hartree): -422.955925
Enthalpy at 298.15 K (Hartree): -422.954981
Free energy at 298.15 K (Hartree): -422.996958
Heat capacity at 298.15 K (cal/mol K): 32.014
Atomization energy at 0 K (kcal/mol): -1822.848384064
Atomization energy at 298.15 K (kcal/mol): -1834.550171896
Atomization enthalpy at 298.15 K (kcal/mol): -1845.219079914
Atomization free energy at 298.15 K (kcal/mol): -1693.900932145