Molecule SMILES: Cc1cc(oc1)NC=O
Rotational constants A, B, C (GHz): 3.77057, 1.0589, 0.83098
Dipole moment mu (Debye): 2.6765
Isotropic polarizability alpha (Bohr^3): 76.55
HOMO energy (Hartree): -0.2019
LUMO energy (Hartree): -0.005
HOMO-LUMO gap (Hartree): 0.197
Electronic spatial extent r2 (Bohr^2): 1332.162
Zero-point vibrational energy (Hartree): 0.124421
Internal energy at 0 K (Hartree): -437.944992
Internal energy at 298.15 K (Hartree): -437.936569
Enthalpy at 298.15 K (Hartree): -437.935625
Free energy at 298.15 K (Hartree): -437.978529
Heat capacity at 298.15 K (cal/mol K): 30.55
Atomization energy at 0 K (kcal/mol): -1662.5411698701
Atomization energy at 298.15 K (kcal/mol): -1671.476270521
Atomization enthalpy at 298.15 K (kcal/mol): -1680.366190524
Atomization free energy at 298.15 K (kcal/mol): -1553.823353093