Molecule SMILES: Cc1cc(=O)onc1N
Rotational constants A, B, C (GHz): 3.05714, 1.42131, 0.97747
Dipole moment mu (Debye): 6.6401
Isotropic polarizability alpha (Bohr^3): 72.21
HOMO energy (Hartree): -0.2379
LUMO energy (Hartree): -0.0707
HOMO-LUMO gap (Hartree): 0.1671
Electronic spatial extent r2 (Bohr^2): 1138.5343
Zero-point vibrational energy (Hartree): 0.112583
Internal energy at 0 K (Hartree): -453.96241
Internal energy at 298.15 K (Hartree): -453.954384
Enthalpy at 298.15 K (Hartree): -453.953439
Free energy at 298.15 K (Hartree): -453.994839
Heat capacity at 298.15 K (cal/mol K): 30.386
Atomization energy at 0 K (kcal/mol): -1524.8669502881
Atomization energy at 298.15 K (kcal/mol): -1533.161991759
Atomization enthalpy at 298.15 K (kcal/mol): -1541.4582882481
Atomization free energy at 298.15 K (kcal/mol): -1421.8312275061