Molecule SMILES: OC(C=O)C12CCC1N2
Rotational constants A, B, C (GHz): 3.56842, 1.1143, 1.04362
Dipole moment mu (Debye): 3.5897
Isotropic polarizability alpha (Bohr^3): 72.83
HOMO energy (Hartree): -0.253
LUMO energy (Hartree): -0.0335
HOMO-LUMO gap (Hartree): 0.2195
Electronic spatial extent r2 (Bohr^2): 1198.2761
Zero-point vibrational energy (Hartree): 0.146817
Internal energy at 0 K (Hartree): -439.045282
Internal energy at 298.15 K (Hartree): -439.036741
Enthalpy at 298.15 K (Hartree): -439.035797
Free energy at 298.15 K (Hartree): -439.079031
Heat capacity at 298.15 K (cal/mol K): 31.728
Atomization energy at 0 K (kcal/mol): -1725.1314275661
Atomization energy at 298.15 K (kcal/mol): -1735.769587643
Atomization enthalpy at 298.15 K (kcal/mol): -1745.845499656
Atomization free energy at 298.15 K (kcal/mol): -1603.175680925