Molecule SMILES: Cc1cc(c([nH]1)C=O)N
Rotational constants A, B, C (GHz): 2.27036, 1.44234, 0.88762
Dipole moment mu (Debye): 3.9095
Isotropic polarizability alpha (Bohr^3): 84.51
HOMO energy (Hartree): -0.196
LUMO energy (Hartree): -0.0269
HOMO-LUMO gap (Hartree): 0.1691
Electronic spatial extent r2 (Bohr^2): 1271.0365
Zero-point vibrational energy (Hartree): 0.13653
Internal energy at 0 K (Hartree): -418.072776
Internal energy at 298.15 K (Hartree): -418.063783
Enthalpy at 298.15 K (Hartree): -418.062839
Free energy at 298.15 K (Hartree): -418.106581
Heat capacity at 298.15 K (cal/mol K): 33.042
Atomization energy at 0 K (kcal/mol): -1730.455841431
Atomization energy at 298.15 K (kcal/mol): -1739.9218146961
Atomization enthalpy at 298.15 K (kcal/mol): -1749.404730704
Atomization free energy at 298.15 K (kcal/mol): -1615.168632933