Molecule SMILES: CC1=CC2NC2C(=O)C1
Rotational constants A, B, C (GHz): 2.42091, 1.62091, 1.09339
Dipole moment mu (Debye): 2.8646
Isotropic polarizability alpha (Bohr^3): 78.76
HOMO energy (Hartree): -0.2255
LUMO energy (Hartree): -0.0182
HOMO-LUMO gap (Hartree): 0.2072
Electronic spatial extent r2 (Bohr^2): 1125.4279
Zero-point vibrational energy (Hartree): 0.148451
Internal energy at 0 K (Hartree): -401.961001
Internal energy at 298.15 K (Hartree): -401.953029
Enthalpy at 298.15 K (Hartree): -401.952085
Free energy at 298.15 K (Hartree): -401.99346
Heat capacity at 298.15 K (cal/mol K): 30.928
Atomization energy at 0 K (kcal/mol): -1808.9201943
Atomization energy at 298.15 K (kcal/mol): -1819.9160345071
Atomization enthalpy at 298.15 K (kcal/mol): -1829.99194652
Atomization free energy at 298.15 K (kcal/mol): -1686.4109847211