Molecule SMILES: O=C1CC2C3NC3C2O1
Rotational constants A, B, C (GHz): 3.50722, 1.51785, 1.43242
Dipole moment mu (Debye): 5.6873
Isotropic polarizability alpha (Bohr^3): 67.2
HOMO energy (Hartree): -0.2477
LUMO energy (Hartree): 0.0239
HOMO-LUMO gap (Hartree): 0.2716
Electronic spatial extent r2 (Bohr^2): 937.2588
Zero-point vibrational energy (Hartree): 0.12672
Internal energy at 0 K (Hartree): -437.881707
Internal energy at 298.15 K (Hartree): -437.875152
Enthalpy at 298.15 K (Hartree): -437.874208
Free energy at 298.15 K (Hartree): -437.912854
Heat capacity at 298.15 K (cal/mol K): 26.273
Atomization energy at 0 K (kcal/mol): -1622.8292628051
Atomization energy at 298.15 K (kcal/mol): -1632.9365502681
Atomization enthalpy at 298.15 K (kcal/mol): -1641.826470271
Atomization free energy at 298.15 K (kcal/mol): -1512.611699518