Molecule SMILES: CC1C2CN3C2C3C1=O
Rotational constants A, B, C (GHz): 2.67993, 1.86436, 1.36991
Dipole moment mu (Debye): 3.2834
Isotropic polarizability alpha (Bohr^3): 74.78
HOMO energy (Hartree): -0.2385
LUMO energy (Hartree): -0.0252
HOMO-LUMO gap (Hartree): 0.2133
Electronic spatial extent r2 (Bohr^2): 969.6635
Zero-point vibrational energy (Hartree): 0.149164
Internal energy at 0 K (Hartree): -401.930749
Internal energy at 298.15 K (Hartree): -401.923479
Enthalpy at 298.15 K (Hartree): -401.922535
Free energy at 298.15 K (Hartree): -401.962276
Heat capacity at 298.15 K (cal/mol K): 28.965
Atomization energy at 0 K (kcal/mol): -1789.936792032
Atomization energy at 298.15 K (kcal/mol): -1801.373143557
Atomization enthalpy at 298.15 K (kcal/mol): -1811.44905557
Atomization free energy at 298.15 K (kcal/mol): -1666.842744065