Molecule SMILES: CC12COCCCC1O2
Rotational constants A, B, C (GHz): 2.44832, 1.57556, 1.16355
Dipole moment mu (Debye): 1.4458
Isotropic polarizability alpha (Bohr^3): 77.73
HOMO energy (Hartree): -0.2467
LUMO energy (Hartree): 0.0798
HOMO-LUMO gap (Hartree): 0.3265
Electronic spatial extent r2 (Bohr^2): 1134.1682
Zero-point vibrational energy (Hartree): 0.183465
Internal energy at 0 K (Hartree): -424.218009
Internal energy at 298.15 K (Hartree): -424.209657
Enthalpy at 298.15 K (Hartree): -424.208713
Free energy at 298.15 K (Hartree): -424.250475
Heat capacity at 298.15 K (cal/mol K): 33.09
Atomization energy at 0 K (kcal/mol): -1981.7807260391
Atomization energy at 298.15 K (kcal/mol): -1995.203771058
Atomization enthalpy at 298.15 K (kcal/mol): -2007.058671086
Atomization free energy at 298.15 K (kcal/mol): -1839.271549612