Molecule SMILES: Cc1c(=O)cc[nH]c1N
Rotational constants A, B, C (GHz): 2.28106, 1.844, 1.0281
Dipole moment mu (Debye): 6.7339
Isotropic polarizability alpha (Bohr^3): 79.79
HOMO energy (Hartree): -0.2025
LUMO energy (Hartree): -0.0028
HOMO-LUMO gap (Hartree): 0.1997
Electronic spatial extent r2 (Bohr^2): 1114.67
Zero-point vibrational energy (Hartree): 0.137711
Internal energy at 0 K (Hartree): -418.074966
Internal energy at 298.15 K (Hartree): -418.066455
Enthalpy at 298.15 K (Hartree): -418.065511
Free energy at 298.15 K (Hartree): -418.107767
Heat capacity at 298.15 K (cal/mol K): 32.423
Atomization energy at 0 K (kcal/mol): -1731.830086141
Atomization energy at 298.15 K (kcal/mol): -1741.5985187441
Atomization enthalpy at 298.15 K (kcal/mol): -1751.081434752
Atomization free energy at 298.15 K (kcal/mol): -1615.9128586071