Molecule SMILES: Cc1cc[nH]c1NC=O
Rotational constants A, B, C (GHz): 3.01383, 1.31634, 0.92147
Dipole moment mu (Debye): 2.3861
Isotropic polarizability alpha (Bohr^3): 81
HOMO energy (Hartree): -0.1862
LUMO energy (Hartree): 0.0014
HOMO-LUMO gap (Hartree): 0.1875
Electronic spatial extent r2 (Bohr^2): 1225.2573
Zero-point vibrational energy (Hartree): 0.137223
Internal energy at 0 K (Hartree): -418.078862
Internal energy at 298.15 K (Hartree): -418.070264
Enthalpy at 298.15 K (Hartree): -418.06932
Free energy at 298.15 K (Hartree): -418.112717
Heat capacity at 298.15 K (cal/mol K): 31.473
Atomization energy at 0 K (kcal/mol): -1734.2748612051
Atomization energy at 298.15 K (kcal/mol): -1743.988700525
Atomization enthalpy at 298.15 K (kcal/mol): -1753.471616533
Atomization free energy at 298.15 K (kcal/mol): -1619.019028157