Molecule SMILES: N=C1OC2C3NC3C2O1
Rotational constants A, B, C (GHz): 3.64746, 1.58298, 1.50806
Dipole moment mu (Debye): 5.7868
Isotropic polarizability alpha (Bohr^3): 65.2
HOMO energy (Hartree): -0.2411
LUMO energy (Hartree): 0.056
HOMO-LUMO gap (Hartree): 0.2971
Electronic spatial extent r2 (Bohr^2): 898.8727
Zero-point vibrational energy (Hartree): 0.114989
Internal energy at 0 K (Hartree): -453.907672
Internal energy at 298.15 K (Hartree): -453.901325
Enthalpy at 298.15 K (Hartree): -453.900381
Free energy at 298.15 K (Hartree): -453.938511
Heat capacity at 298.15 K (cal/mol K): 25.484
Atomization energy at 0 K (kcal/mol): -1490.518362646
Atomization energy at 298.15 K (kcal/mol): -1499.866991728
Atomization enthalpy at 298.15 K (kcal/mol): -1508.163915726
Atomization free energy at 298.15 K (kcal/mol): -1386.484900554