Molecule SMILES: CNC1=CC(=O)NC1C
Rotational constants A, B, C (GHz): 2.46926, 1.30419, 0.9116
Dipole moment mu (Debye): 6.2973
Isotropic polarizability alpha (Bohr^3): 81.22
HOMO energy (Hartree): -0.211
LUMO energy (Hartree): 0.0054
HOMO-LUMO gap (Hartree): 0.2164
Electronic spatial extent r2 (Bohr^2): 1295.6678
Zero-point vibrational energy (Hartree): 0.159712
Internal energy at 0 K (Hartree): -419.263487
Internal energy at 298.15 K (Hartree): -419.254045
Enthalpy at 298.15 K (Hartree): -419.253101
Free energy at 298.15 K (Hartree): -419.297593
Heat capacity at 298.15 K (cal/mol K): 34.694
Atomization energy at 0 K (kcal/mol): -1849.786090416
Atomization energy at 298.15 K (kcal/mol): -1860.7474176281
Atomization enthalpy at 298.15 K (kcal/mol): -1871.416325646
Atomization free energy at 298.15 K (kcal/mol): -1721.316800355