Molecule SMILES: CC1NC2=CC(=O)CC12
Rotational constants A, B, C (GHz): 3.58072, 1.23993, 1.08201
Dipole moment mu (Debye): 5.1046
Isotropic polarizability alpha (Bohr^3): 80.77
HOMO energy (Hartree): -0.2226
LUMO energy (Hartree): -0.0162
HOMO-LUMO gap (Hartree): 0.2064
Electronic spatial extent r2 (Bohr^2): 1143.0839
Zero-point vibrational energy (Hartree): 0.14926
Internal energy at 0 K (Hartree): -401.958242
Internal energy at 298.15 K (Hartree): -401.950568
Enthalpy at 298.15 K (Hartree): -401.949624
Free energy at 298.15 K (Hartree): -401.990338
Heat capacity at 298.15 K (cal/mol K): 30.316
Atomization energy at 0 K (kcal/mol): -1807.188896969
Atomization energy at 298.15 K (kcal/mol): -1818.371734858
Atomization enthalpy at 298.15 K (kcal/mol): -1828.447646871
Atomization free energy at 298.15 K (kcal/mol): -1684.451901623