Molecule SMILES: CC1C2C3C(N13)C2=O
Rotational constants A, B, C (GHz): 3.28769, 2.43052, 1.83782
Dipole moment mu (Debye): 2.3479
Isotropic polarizability alpha (Bohr^3): 64.08
HOMO energy (Hartree): -0.2348
LUMO energy (Hartree): -0.0072
HOMO-LUMO gap (Hartree): 0.2276
Electronic spatial extent r2 (Bohr^2): 753.3729
Zero-point vibrational energy (Hartree): 0.119068
Internal energy at 0 K (Hartree): -362.612996
Internal energy at 298.15 K (Hartree): -362.606507
Enthalpy at 298.15 K (Hartree): -362.605563
Free energy at 298.15 K (Hartree): -362.643439
Heat capacity at 298.15 K (cal/mol K): 25.238
Atomization energy at 0 K (kcal/mol): -1494.7345956171
Atomization energy at 298.15 K (kcal/mol): -1503.9947459301
Atomization enthalpy at 298.15 K (kcal/mol): -1512.292297437
Atomization free energy at 298.15 K (kcal/mol): -1393.4584080711