Molecule SMILES: Cc1c[nH]c(n1)C(=O)N
Rotational constants A, B, C (GHz): 4.10466, 1.10363, 0.87449
Dipole moment mu (Debye): 1.5837
Isotropic polarizability alpha (Bohr^3): 75.29
HOMO energy (Hartree): -0.2261
LUMO energy (Hartree): -0.0206
HOMO-LUMO gap (Hartree): 0.2055
Electronic spatial extent r2 (Bohr^2): 1278.047
Zero-point vibrational energy (Hartree): 0.125759
Internal energy at 0 K (Hartree): -434.161086
Internal energy at 298.15 K (Hartree): -434.152415
Enthalpy at 298.15 K (Hartree): -434.15147
Free energy at 298.15 K (Hartree): -434.194699
Heat capacity at 298.15 K (cal/mol K): 31.413
Atomization energy at 0 K (kcal/mol): -1637.266989877
Atomization energy at 298.15 K (kcal/mol): -1646.0458407871
Atomization enthalpy at 298.15 K (kcal/mol): -1654.935133281
Atomization free energy at 298.15 K (kcal/mol): -1528.236673618