Molecule SMILES: Cc1cc(c([nH]1)N)C=O
Rotational constants A, B, C (GHz): 2.49115, 1.31303, 0.86597
Dipole moment mu (Debye): 6.0199
Isotropic polarizability alpha (Bohr^3): 82.57
HOMO energy (Hartree): -0.1933
LUMO energy (Hartree): -0.0138
HOMO-LUMO gap (Hartree): 0.1794
Electronic spatial extent r2 (Bohr^2): 1297.2529
Zero-point vibrational energy (Hartree): 0.136271
Internal energy at 0 K (Hartree): -418.06692
Internal energy at 298.15 K (Hartree): -418.057899
Enthalpy at 298.15 K (Hartree): -418.056955
Free energy at 298.15 K (Hartree): -418.100483
Heat capacity at 298.15 K (cal/mol K): 33.116
Atomization energy at 0 K (kcal/mol): -1726.7811487271
Atomization energy at 298.15 K (kcal/mol): -1736.2295517401
Atomization enthalpy at 298.15 K (kcal/mol): -1745.7124677481
Atomization free energy at 298.15 K (kcal/mol): -1611.3420830511