Molecule SMILES: Cc1c(cc[nH]1)NC=O
Rotational constants A, B, C (GHz): 3.04739, 1.24694, 0.89012
Dipole moment mu (Debye): 5.1314
Isotropic polarizability alpha (Bohr^3): 80.12
HOMO energy (Hartree): -0.1893
LUMO energy (Hartree): 0.021
HOMO-LUMO gap (Hartree): 0.2102
Electronic spatial extent r2 (Bohr^2): 1257
Zero-point vibrational energy (Hartree): 0.136961
Internal energy at 0 K (Hartree): -418.07365
Internal energy at 298.15 K (Hartree): -418.064846
Enthalpy at 298.15 K (Hartree): -418.063902
Free energy at 298.15 K (Hartree): -418.107834
Heat capacity at 298.15 K (cal/mol K): 31.932
Atomization energy at 0 K (kcal/mol): -1731.004284297
Atomization energy at 298.15 K (kcal/mol): -1740.588856763
Atomization enthalpy at 298.15 K (kcal/mol): -1750.071772771
Atomization free energy at 298.15 K (kcal/mol): -1615.95490171