Molecule SMILES: Cc1cc([nH]c1CO)N
Rotational constants A, B, C (GHz): 2.17706, 1.3476, 0.86934
Dipole moment mu (Debye): 1.7038
Isotropic polarizability alpha (Bohr^3): 81.9
HOMO energy (Hartree): -0.1762
LUMO energy (Hartree): 0.0426
HOMO-LUMO gap (Hartree): 0.2188
Electronic spatial extent r2 (Bohr^2): 1337.5628
Zero-point vibrational energy (Hartree): 0.159776
Internal energy at 0 K (Hartree): -419.24103
Internal energy at 298.15 K (Hartree): -419.231284
Enthalpy at 298.15 K (Hartree): -419.23034
Free energy at 298.15 K (Hartree): -419.27574
Heat capacity at 298.15 K (cal/mol K): 35.754
Atomization energy at 0 K (kcal/mol): -1835.6941208031
Atomization energy at 298.15 K (kcal/mol): -1846.4646852791
Atomization enthalpy at 298.15 K (kcal/mol): -1857.1335932971
Atomization free energy at 298.15 K (kcal/mol): -1707.603846178