Molecule SMILES: c1c[nH]c2c1COCO2
Rotational constants A, B, C (GHz): 3.63188, 1.595, 1.14305
Dipole moment mu (Debye): 1.585
Isotropic polarizability alpha (Bohr^3): 70.46
HOMO energy (Hartree): -0.1848
LUMO energy (Hartree): 0.0532
HOMO-LUMO gap (Hartree): 0.238
Electronic spatial extent r2 (Bohr^2): 1012.3226
Zero-point vibrational energy (Hartree): 0.127919
Internal energy at 0 K (Hartree): -437.91337
Internal energy at 298.15 K (Hartree): -437.906507
Enthalpy at 298.15 K (Hartree): -437.905563
Free energy at 298.15 K (Hartree): -437.944517
Heat capacity at 298.15 K (cal/mol K): 27.252
Atomization energy at 0 K (kcal/mol): -1642.698080272
Atomization energy at 298.15 K (kcal/mol): -1652.612094963
Atomization enthalpy at 298.15 K (kcal/mol): -1661.502014966
Atomization free energy at 298.15 K (kcal/mol): -1532.4805169851