Molecule SMILES: Cc1[nH]c2c(n1)cco2
Rotational constants A, B, C (GHz): 5.26909, 1.29657, 1.04733
Dipole moment mu (Debye): 2.8285
Isotropic polarizability alpha (Bohr^3): 74.25
HOMO energy (Hartree): -0.1962
LUMO energy (Hartree): 0.0217
HOMO-LUMO gap (Hartree): 0.218
Electronic spatial extent r2 (Bohr^2): 1091.2744
Zero-point vibrational energy (Hartree): 0.114828
Internal energy at 0 K (Hartree): -416.847456
Internal energy at 298.15 K (Hartree): -416.840188
Enthalpy at 298.15 K (Hartree): -416.839243
Free energy at 298.15 K (Hartree): -416.8792
Heat capacity at 298.15 K (cal/mol K): 27.618
Atomization energy at 0 K (kcal/mol): -1589.408133465
Atomization energy at 298.15 K (kcal/mol): -1598.179454267
Atomization enthalpy at 298.15 K (kcal/mol): -1606.475750756
Atomization free energy at 298.15 K (kcal/mol): -1486.1985906901