Molecule SMILES: c1[nH]c2c(n1)COCO2
Rotational constants A, B, C (GHz): 3.66011, 1.63899, 1.16829
Dipole moment mu (Debye): 2.7515
Isotropic polarizability alpha (Bohr^3): 66.36
HOMO energy (Hartree): -0.2013
LUMO energy (Hartree): 0.0357
HOMO-LUMO gap (Hartree): 0.237
Electronic spatial extent r2 (Bohr^2): 978.3345
Zero-point vibrational energy (Hartree): 0.116638
Internal energy at 0 K (Hartree): -453.971279
Internal energy at 298.15 K (Hartree): -453.964696
Enthalpy at 298.15 K (Hartree): -453.963752
Free energy at 298.15 K (Hartree): -454.002244
Heat capacity at 298.15 K (cal/mol K): 25.806
Atomization energy at 0 K (kcal/mol): -1530.432327609
Atomization energy at 298.15 K (kcal/mol): -1539.6328645671
Atomization enthalpy at 298.15 K (kcal/mol): -1547.9297885651
Atomization free energy at 298.15 K (kcal/mol): -1426.4779316511