Molecule SMILES: Cc1c2c(nco2)n[nH]1
Rotational constants A, B, C (GHz): 3.48895, 1.67297, 1.13881
Dipole moment mu (Debye): 4.0948
Isotropic polarizability alpha (Bohr^3): 69.74
HOMO energy (Hartree): -0.2317
LUMO energy (Hartree): -0.0189
HOMO-LUMO gap (Hartree): 0.2127
Electronic spatial extent r2 (Bohr^2): 995.3552
Zero-point vibrational energy (Hartree): 0.103989
Internal energy at 0 K (Hartree): -432.887876
Internal energy at 298.15 K (Hartree): -432.880832
Enthalpy at 298.15 K (Hartree): -432.879888
Free energy at 298.15 K (Hartree): -432.920579
Heat capacity at 298.15 K (cal/mol K): 25.877
Atomization energy at 0 K (kcal/mol): -1466.167875901
Atomization energy at 298.15 K (kcal/mol): -1474.190578466
Atomization enthalpy at 298.15 K (kcal/mol): -1481.894506459
Atomization free energy at 298.15 K (kcal/mol): -1369.937488224