Molecule SMILES: NC12C3NC1C(=O)OC23
Rotational constants A, B, C (GHz): 3.06505, 1.56951, 1.50438
Dipole moment mu (Debye): 3.505
Isotropic polarizability alpha (Bohr^3): 64.75
HOMO energy (Hartree): -0.2366
LUMO energy (Hartree): -0.0032
HOMO-LUMO gap (Hartree): 0.2334
Electronic spatial extent r2 (Bohr^2): 920.1044
Zero-point vibrational energy (Hartree): 0.115272
Internal energy at 0 K (Hartree): -453.921634
Internal energy at 298.15 K (Hartree): -453.914911
Enthalpy at 298.15 K (Hartree): -453.913966
Free energy at 298.15 K (Hartree): -453.952583
Heat capacity at 298.15 K (cal/mol K): 27.025
Atomization energy at 0 K (kcal/mol): -1499.279643304
Atomization energy at 298.15 K (kcal/mol): -1508.392329002
Atomization enthalpy at 298.15 K (kcal/mol): -1516.688625491
Atomization free energy at 298.15 K (kcal/mol): -1395.315207202