Molecule SMILES: CC1=CC2NC(=O)C2C1
Rotational constants A, B, C (GHz): 3.28443, 1.27511, 1.10808
Dipole moment mu (Debye): 3.6623
Isotropic polarizability alpha (Bohr^3): 77.81
HOMO energy (Hartree): -0.2421
LUMO energy (Hartree): 0.0076
HOMO-LUMO gap (Hartree): 0.2498
Electronic spatial extent r2 (Bohr^2): 1145.7046
Zero-point vibrational energy (Hartree): 0.148993
Internal energy at 0 K (Hartree): -401.992586
Internal energy at 298.15 K (Hartree): -401.984688
Enthalpy at 298.15 K (Hartree): -401.983744
Free energy at 298.15 K (Hartree): -402.025081
Heat capacity at 298.15 K (cal/mol K): 30.453
Atomization energy at 0 K (kcal/mol): -1828.7400660651
Atomization energy at 298.15 K (kcal/mol): -1839.7823419381
Atomization enthalpy at 298.15 K (kcal/mol): -1849.858253951
Atomization free energy at 298.15 K (kcal/mol): -1706.25344681