Molecule SMILES: COCC12CC(=O)C1N2
Rotational constants A, B, C (GHz): 3.44772, 0.98462, 0.872
Dipole moment mu (Debye): 3.3839
Isotropic polarizability alpha (Bohr^3): 74.23
HOMO energy (Hartree): -0.2408
LUMO energy (Hartree): -0.0196
HOMO-LUMO gap (Hartree): 0.2213
Electronic spatial extent r2 (Bohr^2): 1365.1128
Zero-point vibrational energy (Hartree): 0.14647
Internal energy at 0 K (Hartree): -439.045325
Internal energy at 298.15 K (Hartree): -439.036509
Enthalpy at 298.15 K (Hartree): -439.035565
Free energy at 298.15 K (Hartree): -439.079622
Heat capacity at 298.15 K (cal/mol K): 31.883
Atomization energy at 0 K (kcal/mol): -1725.1584104531
Atomization energy at 298.15 K (kcal/mol): -1735.6240055551
Atomization enthalpy at 298.15 K (kcal/mol): -1745.699917568
Atomization free energy at 298.15 K (kcal/mol): -1603.5465387441