Molecule SMILES: CC1C2C3C1C(C=O)N23
Rotational constants A, B, C (GHz): 2.94684, 1.49446, 1.28132
Dipole moment mu (Debye): 3.5883
Isotropic polarizability alpha (Bohr^3): 75.2
HOMO energy (Hartree): -0.2461
LUMO energy (Hartree): -0.0279
HOMO-LUMO gap (Hartree): 0.2182
Electronic spatial extent r2 (Bohr^2): 1044.1981
Zero-point vibrational energy (Hartree): 0.147101
Internal energy at 0 K (Hartree): -401.88392
Internal energy at 298.15 K (Hartree): -401.876101
Enthalpy at 298.15 K (Hartree): -401.875157
Free energy at 298.15 K (Hartree): -401.916394
Heat capacity at 298.15 K (cal/mol K): 29.831
Atomization energy at 0 K (kcal/mol): -1760.5511730711
Atomization energy at 298.15 K (kcal/mol): -1771.6430221551
Atomization enthalpy at 298.15 K (kcal/mol): -1781.718934168
Atomization free energy at 298.15 K (kcal/mol): -1638.0513761271