Molecule SMILES: CN1C2C3C(=O)C1C23C
Rotational constants A, B, C (GHz): 2.33262, 1.84584, 1.29341
Dipole moment mu (Debye): 3.0696
Isotropic polarizability alpha (Bohr^3): 76.58
HOMO energy (Hartree): -0.2102
LUMO energy (Hartree): 0.0054
HOMO-LUMO gap (Hartree): 0.2155
Electronic spatial extent r2 (Bohr^2): 1034.9968
Zero-point vibrational energy (Hartree): 0.146776
Internal energy at 0 K (Hartree): -401.901126
Internal energy at 298.15 K (Hartree): -401.892988
Enthalpy at 298.15 K (Hartree): -401.892044
Free energy at 298.15 K (Hartree): -401.933501
Heat capacity at 298.15 K (cal/mol K): 31.322
Atomization energy at 0 K (kcal/mol): -1771.348092925
Atomization energy at 298.15 K (kcal/mol): -1782.239766638
Atomization enthalpy at 298.15 K (kcal/mol): -1792.315678651
Atomization free energy at 298.15 K (kcal/mol): -1648.78617259