Molecule SMILES: CC1=CC2(CN2)C(=O)N1
Rotational constants A, B, C (GHz): 2.96916, 1.42039, 1.03816
Dipole moment mu (Debye): 4.7775
Isotropic polarizability alpha (Bohr^3): 77.82
HOMO energy (Hartree): -0.2081
LUMO energy (Hartree): -0.012
HOMO-LUMO gap (Hartree): 0.1961
Electronic spatial extent r2 (Bohr^2): 1150.6498
Zero-point vibrational energy (Hartree): 0.136454
Internal energy at 0 K (Hartree): -418.032326
Internal energy at 298.15 K (Hartree): -418.024019
Enthalpy at 298.15 K (Hartree): -418.023075
Free energy at 298.15 K (Hartree): -418.065053
Heat capacity at 298.15 K (cal/mol K): 31.475
Atomization energy at 0 K (kcal/mol): -1705.0731023811
Atomization energy at 298.15 K (kcal/mol): -1714.9695468201
Atomization enthalpy at 298.15 K (kcal/mol): -1724.452462828
Atomization free energy at 298.15 K (kcal/mol): -1589.109439181