Molecule SMILES: CC12CN3C1C2(N)C3=O
Rotational constants A, B, C (GHz): 2.6936, 1.79978, 1.28888
Dipole moment mu (Debye): 5.3898
Isotropic polarizability alpha (Bohr^3): 72.78
HOMO energy (Hartree): -0.2345
LUMO energy (Hartree): 0.0092
HOMO-LUMO gap (Hartree): 0.2436
Electronic spatial extent r2 (Bohr^2): 993.2312
Zero-point vibrational energy (Hartree): 0.135383
Internal energy at 0 K (Hartree): -417.954145
Internal energy at 298.15 K (Hartree): -417.945892
Enthalpy at 298.15 K (Hartree): -417.944948
Free energy at 298.15 K (Hartree): -417.986579
Heat capacity at 298.15 K (cal/mol K): 31.726
Atomization energy at 0 K (kcal/mol): -1656.013821252
Atomization energy at 298.15 K (kcal/mol): -1665.9441511771
Atomization enthalpy at 298.15 K (kcal/mol): -1675.427067185
Atomization free energy at 298.15 K (kcal/mol): -1539.866297915