Molecule SMILES: CC12C=CC3C1N2C3=O
Rotational constants A, B, C (GHz): 3.11332, 1.7396, 1.4052
Dipole moment mu (Debye): 4.0915
Isotropic polarizability alpha (Bohr^3): 72.97
HOMO energy (Hartree): -0.238
LUMO energy (Hartree): -0.0279
HOMO-LUMO gap (Hartree): 0.2101
Electronic spatial extent r2 (Bohr^2): 939.827
Zero-point vibrational energy (Hartree): 0.124451
Internal energy at 0 K (Hartree): -400.732684
Internal energy at 298.15 K (Hartree): -400.725579
Enthalpy at 298.15 K (Hartree): -400.724635
Free energy at 298.15 K (Hartree): -400.763857
Heat capacity at 298.15 K (cal/mol K): 28.431
Atomization energy at 0 K (kcal/mol): -1665.9918418611
Atomization energy at 298.15 K (kcal/mol): -1675.7546268831
Atomization enthalpy at 298.15 K (kcal/mol): -1684.644546886
Atomization free energy at 298.15 K (kcal/mol): -1556.0466174801