Molecule SMILES: Cc1c[nH]c2c1nco2
Rotational constants A, B, C (GHz): 3.34582, 1.6573, 1.11595
Dipole moment mu (Debye): 3.0097
Isotropic polarizability alpha (Bohr^3): 72.79
HOMO energy (Hartree): -0.2011
LUMO energy (Hartree): 0.0135
HOMO-LUMO gap (Hartree): 0.2146
Electronic spatial extent r2 (Bohr^2): 1026.6955
Zero-point vibrational energy (Hartree): 0.114874
Internal energy at 0 K (Hartree): -416.845272
Internal energy at 298.15 K (Hartree): -416.837902
Enthalpy at 298.15 K (Hartree): -416.836958
Free energy at 298.15 K (Hartree): -416.87704
Heat capacity at 298.15 K (cal/mol K): 27.82
Atomization energy at 0 K (kcal/mol): -1588.0376538091
Atomization energy at 298.15 K (kcal/mol): -1596.744968693
Atomization enthalpy at 298.15 K (kcal/mol): -1605.041892691
Atomization free energy at 298.15 K (kcal/mol): -1484.8431712501