Molecule SMILES: CC1=CC2C3C1C(=O)N23
Rotational constants A, B, C (GHz): 2.67192, 1.89753, 1.37361
Dipole moment mu (Debye): 4.1436
Isotropic polarizability alpha (Bohr^3): 73.16
HOMO energy (Hartree): -0.2344
LUMO energy (Hartree): -0.0245
HOMO-LUMO gap (Hartree): 0.2098
Electronic spatial extent r2 (Bohr^2): 950.3453
Zero-point vibrational energy (Hartree): 0.12473
Internal energy at 0 K (Hartree): -400.733199
Internal energy at 298.15 K (Hartree): -400.726049
Enthalpy at 298.15 K (Hartree): -400.725105
Free energy at 298.15 K (Hartree): -400.764679
Heat capacity at 298.15 K (cal/mol K): 28.089
Atomization energy at 0 K (kcal/mol): -1666.3150089961
Atomization energy at 298.15 K (kcal/mol): -1676.0495561131
Atomization enthalpy at 298.15 K (kcal/mol): -1684.939476116
Atomization free energy at 298.15 K (kcal/mol): -1556.5624298781