Molecule SMILES: Cc1c([nH]c(=O)o1)NC
Rotational constants A, B, C (GHz): 2.46897, 1.35657, 0.9194
Dipole moment mu (Debye): 5.7087
Isotropic polarizability alpha (Bohr^3): 72.82
HOMO energy (Hartree): -0.1952
LUMO energy (Hartree): 0.0364
HOMO-LUMO gap (Hartree): 0.2316
Electronic spatial extent r2 (Bohr^2): 1257.0749
Zero-point vibrational energy (Hartree): 0.135841
Internal energy at 0 K (Hartree): -455.196859
Internal energy at 298.15 K (Hartree): -455.187686
Enthalpy at 298.15 K (Hartree): -455.186742
Free energy at 298.15 K (Hartree): -455.231092
Heat capacity at 298.15 K (cal/mol K): 32.851
Atomization energy at 0 K (kcal/mol): -1671.6431879151
Atomization energy at 298.15 K (kcal/mol): -1680.995582051
Atomization enthalpy at 298.15 K (kcal/mol): -1690.478498059
Atomization free energy at 298.15 K (kcal/mol): -1556.368529597