Molecule SMILES: CNC1=CC(=O)NC1
Rotational constants A, B, C (GHz): 4.80134, 1.36122, 1.07735
Dipole moment mu (Debye): 6.1899
Isotropic polarizability alpha (Bohr^3): 70.38
HOMO energy (Hartree): -0.212
LUMO energy (Hartree): 0.004
HOMO-LUMO gap (Hartree): 0.2159
Electronic spatial extent r2 (Bohr^2): 1063.2772
Zero-point vibrational energy (Hartree): 0.131825
Internal energy at 0 K (Hartree): -379.970895
Internal energy at 298.15 K (Hartree): -379.962916
Enthalpy at 298.15 K (Hartree): -379.961972
Free energy at 298.15 K (Hartree): -380.003167
Heat capacity at 298.15 K (cal/mol K): 29.011
Atomization energy at 0 K (kcal/mol): -1570.37264795
Atomization energy at 298.15 K (kcal/mol): -1579.585735088
Atomization enthalpy at 298.15 K (kcal/mol): -1588.4762826
Atomization free energy at 298.15 K (kcal/mol): -1463.25058656