Molecule SMILES: CC1C2CN3C2C1C3=O
Rotational constants A, B, C (GHz): 2.3243, 2.08951, 1.60146
Dipole moment mu (Debye): 4.029
Isotropic polarizability alpha (Bohr^3): 74.5
HOMO energy (Hartree): -0.2311
LUMO energy (Hartree): -0.006
HOMO-LUMO gap (Hartree): 0.2251
Electronic spatial extent r2 (Bohr^2): 918.5001
Zero-point vibrational energy (Hartree): 0.149321
Internal energy at 0 K (Hartree): -401.920456
Internal energy at 298.15 K (Hartree): -401.913295
Enthalpy at 298.15 K (Hartree): -401.912351
Free energy at 298.15 K (Hartree): -401.95183
Heat capacity at 298.15 K (cal/mol K): 28.565
Atomization energy at 0 K (kcal/mol): -1783.477841895
Atomization energy at 298.15 K (kcal/mol): -1794.9825919011
Atomization enthalpy at 298.15 K (kcal/mol): -1805.058503914
Atomization free energy at 298.15 K (kcal/mol): -1660.287785051