Molecule SMILES: NC1C2NCC2OC1=O
Rotational constants A, B, C (GHz): 2.63456, 1.75268, 1.25288
Dipole moment mu (Debye): 4.3504
Isotropic polarizability alpha (Bohr^3): 67.34
HOMO energy (Hartree): -0.2328
LUMO energy (Hartree): 0.011
HOMO-LUMO gap (Hartree): 0.2438
Electronic spatial extent r2 (Bohr^2): 1001.6698
Zero-point vibrational energy (Hartree): 0.139037
Internal energy at 0 K (Hartree): -455.155482
Internal energy at 298.15 K (Hartree): -455.14799
Enthalpy at 298.15 K (Hartree): -455.147046
Free energy at 298.15 K (Hartree): -455.187542
Heat capacity at 298.15 K (cal/mol K): 28.945
Atomization energy at 0 K (kcal/mol): -1645.678748022
Atomization energy at 298.15 K (kcal/mol): -1656.085984787
Atomization enthalpy at 298.15 K (kcal/mol): -1665.568900795
Atomization free energy at 298.15 K (kcal/mol): -1529.040512647