Molecule SMILES: CC1C2C3CC(N13)C2=O
Rotational constants A, B, C (GHz): 2.90633, 1.74696, 1.35692
Dipole moment mu (Debye): 2.2568
Isotropic polarizability alpha (Bohr^3): 75.33
HOMO energy (Hartree): -0.2201
LUMO energy (Hartree): -0.012
HOMO-LUMO gap (Hartree): 0.2081
Electronic spatial extent r2 (Bohr^2): 983.0713
Zero-point vibrational energy (Hartree): 0.149338
Internal energy at 0 K (Hartree): -401.912046
Internal energy at 298.15 K (Hartree): -401.90499
Enthalpy at 298.15 K (Hartree): -401.904046
Free energy at 298.15 K (Hartree): -401.943255
Heat capacity at 298.15 K (cal/mol K): 28.552
Atomization energy at 0 K (kcal/mol): -1778.200491205
Atomization energy at 298.15 K (kcal/mol): -1789.7711296561
Atomization enthalpy at 298.15 K (kcal/mol): -1799.847041669
Atomization free energy at 298.15 K (kcal/mol): -1654.9068953761