Molecule SMILES: CCn1cc([nH]c1=O)N
Rotational constants A, B, C (GHz): 2.78101, 1.25666, 0.9267
Dipole moment mu (Debye): 4.4691
Isotropic polarizability alpha (Bohr^3): 75.83
HOMO energy (Hartree): -0.1746
LUMO energy (Hartree): 0.054
HOMO-LUMO gap (Hartree): 0.2286
Electronic spatial extent r2 (Bohr^2): 1274.1265
Zero-point vibrational energy (Hartree): 0.148571
Internal energy at 0 K (Hartree): -435.324389
Internal energy at 298.15 K (Hartree): -435.315099
Enthalpy at 298.15 K (Hartree): -435.314154
Free energy at 298.15 K (Hartree): -435.358878
Heat capacity at 298.15 K (cal/mol K): 34.022
Atomization energy at 0 K (kcal/mol): -1739.39847219
Atomization energy at 298.15 K (kcal/mol): -1749.566000517
Atomization enthalpy at 298.15 K (kcal/mol): -1759.641285021
Atomization free energy at 298.15 K (kcal/mol): -1617.546892043