Molecule SMILES: CC1C2CN1C2C(C)=O
Rotational constants A, B, C (GHz): 2.97019, 1.18779, 1.13092
Dipole moment mu (Debye): 1.6342
Isotropic polarizability alpha (Bohr^3): 79.94
HOMO energy (Hartree): -0.2368
LUMO energy (Hartree): -0.019
HOMO-LUMO gap (Hartree): 0.2178
Electronic spatial extent r2 (Bohr^2): 1213.3201
Zero-point vibrational energy (Hartree): 0.169595
Internal energy at 0 K (Hartree): -403.085375
Internal energy at 298.15 K (Hartree): -403.076328
Enthalpy at 298.15 K (Hartree): -403.075384
Free energy at 298.15 K (Hartree): -403.119803
Heat capacity at 298.15 K (cal/mol K): 33.525
Atomization energy at 0 K (kcal/mol): -1886.623378752
Atomization energy at 298.15 K (kcal/mol): -1898.721752272
Atomization enthalpy at 298.15 K (kcal/mol): -1909.983656295
Atomization free energy at 298.15 K (kcal/mol): -1751.978772622