Molecule SMILES: O=C1CC2C3NC2C3O1
Rotational constants A, B, C (GHz): 4.38244, 1.41701, 1.22707
Dipole moment mu (Debye): 2.9767
Isotropic polarizability alpha (Bohr^3): 68.42
HOMO energy (Hartree): -0.2579
LUMO energy (Hartree): 0.0035
HOMO-LUMO gap (Hartree): 0.2614
Electronic spatial extent r2 (Bohr^2): 985.9223
Zero-point vibrational energy (Hartree): 0.127145
Internal energy at 0 K (Hartree): -437.858437
Internal energy at 298.15 K (Hartree): -437.852084
Enthalpy at 298.15 K (Hartree): -437.85114
Free energy at 298.15 K (Hartree): -437.88933
Heat capacity at 298.15 K (cal/mol K): 25.657
Atomization energy at 0 K (kcal/mol): -1608.227128375
Atomization energy at 298.15 K (kcal/mol): -1618.461172656
Atomization enthalpy at 298.15 K (kcal/mol): -1627.351092659
Atomization free energy at 298.15 K (kcal/mol): -1497.8501778021