Molecule SMILES: CC1C2C3CN3C1C2=O
Rotational constants A, B, C (GHz): 2.6592, 1.78146, 1.37603
Dipole moment mu (Debye): 3.5849
Isotropic polarizability alpha (Bohr^3): 75.42
HOMO energy (Hartree): -0.2295
LUMO energy (Hartree): -0.0049
HOMO-LUMO gap (Hartree): 0.2246
Electronic spatial extent r2 (Bohr^2): 981.1198
Zero-point vibrational energy (Hartree): 0.148904
Internal energy at 0 K (Hartree): -401.893739
Internal energy at 298.15 K (Hartree): -401.886368
Enthalpy at 298.15 K (Hartree): -401.885424
Free energy at 298.15 K (Hartree): -401.925326
Heat capacity at 298.15 K (cal/mol K): 29.496
Atomization energy at 0 K (kcal/mol): -1766.712683942
Atomization energy at 298.15 K (kcal/mol): -1778.0856570581
Atomization enthalpy at 298.15 K (kcal/mol): -1788.161569071
Atomization free energy at 298.15 K (kcal/mol): -1643.656286515