Molecule SMILES: NC12C3OC1C3NC2=O
Rotational constants A, B, C (GHz): 2.98986, 1.92402, 1.34899
Dipole moment mu (Debye): 2.5815
Isotropic polarizability alpha (Bohr^3): 64.69
HOMO energy (Hartree): -0.2354
LUMO energy (Hartree): -0.0005
HOMO-LUMO gap (Hartree): 0.2349
Electronic spatial extent r2 (Bohr^2): 901.2552
Zero-point vibrational energy (Hartree): 0.113623
Internal energy at 0 K (Hartree): -453.897696
Internal energy at 298.15 K (Hartree): -453.89071
Enthalpy at 298.15 K (Hartree): -453.889766
Free energy at 298.15 K (Hartree): -453.928727
Heat capacity at 298.15 K (cal/mol K): 28.183
Atomization energy at 0 K (kcal/mol): -1484.258332862
Atomization energy at 298.15 K (kcal/mol): -1493.205983693
Atomization enthalpy at 298.15 K (kcal/mol): -1501.502907691
Atomization free energy at 298.15 K (kcal/mol): -1380.345352498