Molecule SMILES: OC12C3CC1N3CC2=O
Rotational constants A, B, C (GHz): 2.91885, 1.96848, 1.3666
Dipole moment mu (Debye): 1.0886
Isotropic polarizability alpha (Bohr^3): 69.16
HOMO energy (Hartree): -0.2356
LUMO energy (Hartree): -0.0307
HOMO-LUMO gap (Hartree): 0.2049
Electronic spatial extent r2 (Bohr^2): 912.6878
Zero-point vibrational energy (Hartree): 0.125194
Internal energy at 0 K (Hartree): -437.840858
Internal energy at 298.15 K (Hartree): -437.834043
Enthalpy at 298.15 K (Hartree): -437.833099
Free energy at 298.15 K (Hartree): -437.871802
Heat capacity at 298.15 K (cal/mol K): 27.68
Atomization energy at 0 K (kcal/mol): -1597.1961476641
Atomization energy at 298.15 K (kcal/mol): -1607.1402827871
Atomization enthalpy at 298.15 K (kcal/mol): -1616.03020279
Atomization free energy at 298.15 K (kcal/mol): -1486.8512000501