Molecule SMILES: C1CC12C=CCNC2=O
Rotational constants A, B, C (GHz): 2.64694, 1.72376, 1.14431
Dipole moment mu (Debye): 3.2996
Isotropic polarizability alpha (Bohr^3): 80.27
HOMO energy (Hartree): -0.2329
LUMO energy (Hartree): 0.0147
HOMO-LUMO gap (Hartree): 0.2476
Electronic spatial extent r2 (Bohr^2): 1070.8554
Zero-point vibrational energy (Hartree): 0.149977
Internal energy at 0 K (Hartree): -401.989072
Internal energy at 298.15 K (Hartree): -401.981298
Enthalpy at 298.15 K (Hartree): -401.980354
Free energy at 298.15 K (Hartree): -402.021503
Heat capacity at 298.15 K (cal/mol K): 30.305
Atomization energy at 0 K (kcal/mol): -1826.534999439
Atomization energy at 298.15 K (kcal/mol): -1837.655086428
Atomization enthalpy at 298.15 K (kcal/mol): -1847.730998441
Atomization free energy at 298.15 K (kcal/mol): -1704.008219608