Molecule SMILES: Cc1cc([nH]c1)NC=O
Rotational constants A, B, C (GHz): 3.61651, 1.05576, 0.82135
Dipole moment mu (Debye): 4.8928
Isotropic polarizability alpha (Bohr^3): 80.96
HOMO energy (Hartree): -0.1864
LUMO energy (Hartree): 0.0086
HOMO-LUMO gap (Hartree): 0.1949
Electronic spatial extent r2 (Bohr^2): 1357.6091
Zero-point vibrational energy (Hartree): 0.13634
Internal energy at 0 K (Hartree): -418.070506
Internal energy at 298.15 K (Hartree): -418.061461
Enthalpy at 298.15 K (Hartree): -418.060517
Free energy at 298.15 K (Hartree): -418.105166
Heat capacity at 298.15 K (cal/mol K): 32.509
Atomization energy at 0 K (kcal/mol): -1729.031396001
Atomization energy at 298.15 K (kcal/mol): -1738.464738798
Atomization enthalpy at 298.15 K (kcal/mol): -1747.947654806
Atomization free energy at 298.15 K (kcal/mol): -1614.280707698