Molecule SMILES: COC1C2CCN2C1=O
Rotational constants A, B, C (GHz): 2.82106, 1.47985, 1.16078
Dipole moment mu (Debye): 2.5567
Isotropic polarizability alpha (Bohr^3): 72.52
HOMO energy (Hartree): -0.2313
LUMO energy (Hartree): -0.011
HOMO-LUMO gap (Hartree): 0.2203
Electronic spatial extent r2 (Bohr^2): 1100.6698
Zero-point vibrational energy (Hartree): 0.147865
Internal energy at 0 K (Hartree): -439.056133
Internal energy at 298.15 K (Hartree): -439.047819
Enthalpy at 298.15 K (Hartree): -439.046874
Free energy at 298.15 K (Hartree): -439.089387
Heat capacity at 298.15 K (cal/mol K): 30.421
Atomization energy at 0 K (kcal/mol): -1731.9405277251
Atomization energy at 298.15 K (kcal/mol): -1742.7211323451
Atomization enthalpy at 298.15 K (kcal/mol): -1752.796416849
Atomization free energy at 298.15 K (kcal/mol): -1609.6741641291