Molecule SMILES: O=C1NC2=C(N1)OCO2
Rotational constants A, B, C (GHz): 4.97424, 1.32578, 1.06597
Dipole moment mu (Debye): 2.8859
Isotropic polarizability alpha (Bohr^3): 60.6
HOMO energy (Hartree): -0.1892
LUMO energy (Hartree): 0.0063
HOMO-LUMO gap (Hartree): 0.1955
Electronic spatial extent r2 (Bohr^2): 1021.5862
Zero-point vibrational energy (Hartree): 0.091897
Internal energy at 0 K (Hartree): -489.891084
Internal energy at 298.15 K (Hartree): -489.884433
Enthalpy at 298.15 K (Hartree): -489.883489
Free energy at 298.15 K (Hartree): -489.92207
Heat capacity at 298.15 K (cal/mol K): 25.614
Atomization energy at 0 K (kcal/mol): -1343.776010505
Atomization energy at 298.15 K (kcal/mol): -1351.156143854
Atomization enthalpy at 298.15 K (kcal/mol): -1358.267075842
Atomization free energy at 298.15 K (kcal/mol): -1252.949730336