Molecule SMILES: CNC1=CC(=O)N(C1)C
Rotational constants A, B, C (GHz): 3.61847, 1.05192, 0.82836
Dipole moment mu (Debye): 5.9804
Isotropic polarizability alpha (Bohr^3): 82.76
HOMO energy (Hartree): -0.2069
LUMO energy (Hartree): 0.0045
HOMO-LUMO gap (Hartree): 0.2114
Electronic spatial extent r2 (Bohr^2): 1393.5357
Zero-point vibrational energy (Hartree): 0.159439
Internal energy at 0 K (Hartree): -419.258782
Internal energy at 298.15 K (Hartree): -419.249125
Enthalpy at 298.15 K (Hartree): -419.248181
Free energy at 298.15 K (Hartree): -419.293677
Heat capacity at 298.15 K (cal/mol K): 34.152
Atomization energy at 0 K (kcal/mol): -1846.833660571
Atomization energy at 298.15 K (kcal/mol): -1857.660073348
Atomization enthalpy at 298.15 K (kcal/mol): -1868.328981366
Atomization free energy at 298.15 K (kcal/mol): -1718.859475111