Molecule SMILES: Cc1cc(c[nH]1)NC=O
Rotational constants A, B, C (GHz): 5.47895, 0.91273, 0.78622
Dipole moment mu (Debye): 3.3965
Isotropic polarizability alpha (Bohr^3): 80.0
HOMO energy (Hartree): -0.1889
LUMO energy (Hartree): 0.021
HOMO-LUMO gap (Hartree): 0.2098
Electronic spatial extent r2 (Bohr^2): 1412.3255
Zero-point vibrational energy (Hartree): 0.137042
Internal energy at 0 K (Hartree): -418.077166
Internal energy at 298.15 K (Hartree): -418.068442
Enthalpy at 298.15 K (Hartree): -418.067497
Free energy at 298.15 K (Hartree): -418.110979
Heat capacity at 298.15 K (cal/mol K): 31.913
Atomization energy at 0 K (kcal/mol): -1733.210605941
Atomization energy at 298.15 K (kcal/mol): -1742.8453791271
Atomization enthalpy at 298.15 K (kcal/mol): -1752.3276676261
Atomization free energy at 298.15 K (kcal/mol): -1617.928417515