Molecule SMILES: C1COCCC12CO2
Rotational constants A, B, C (GHz): 3.86384, 1.80993, 1.47314
Dipole moment mu (Debye): 1.5372
Isotropic polarizability alpha (Bohr^3): 67.44
HOMO energy (Hartree): -0.2471
LUMO energy (Hartree): 0.0839
HOMO-LUMO gap (Hartree): 0.331
Electronic spatial extent r2 (Bohr^2): 889.0537
Zero-point vibrational energy (Hartree): 0.15555
Internal energy at 0 K (Hartree): -384.929509
Internal energy at 298.15 K (Hartree): -384.922569
Enthalpy at 298.15 K (Hartree): -384.921624
Free energy at 298.15 K (Hartree): -384.960458
Heat capacity at 298.15 K (cal/mol K): 27.386
Atomization energy at 0 K (kcal/mol): -1704.9350504011
Atomization energy at 298.15 K (kcal/mol): -1716.577852387
Atomization enthalpy at 298.15 K (kcal/mol): -1726.6537644
Atomization free energy at 298.15 K (kcal/mol): -1583.9720229981