Molecule SMILES: Cn1cc(cn1)NC=O
Rotational constants A, B, C (GHz): 5.64016, 0.93776, 0.80829
Dipole moment mu (Debye): 5.6035
Isotropic polarizability alpha (Bohr^3): 76.43
HOMO energy (Hartree): -0.214
LUMO energy (Hartree): 0.0075
HOMO-LUMO gap (Hartree): 0.2214
Electronic spatial extent r2 (Bohr^2): 1361.7058
Zero-point vibrational energy (Hartree): 0.125741
Internal energy at 0 K (Hartree): -434.108385
Internal energy at 298.15 K (Hartree): -434.099908
Enthalpy at 298.15 K (Hartree): -434.098964
Free energy at 298.15 K (Hartree): -434.142533
Heat capacity at 298.15 K (cal/mol K): 29.887
Atomization energy at 0 K (kcal/mol): -1604.196638068
Atomization energy at 298.15 K (kcal/mol): -1613.0972257241
Atomization enthalpy at 298.15 K (kcal/mol): -1621.9871457271
Atomization free energy at 298.15 K (kcal/mol): -1495.502039124