Molecule SMILES: N=C1OC(=O)CC2NC12
Rotational constants A, B, C (GHz): 2.44043, 1.85344, 1.21673
Dipole moment mu (Debye): 4.2908
Isotropic polarizability alpha (Bohr^3): 67.9
HOMO energy (Hartree): -0.269
LUMO energy (Hartree): -0.0191
HOMO-LUMO gap (Hartree): 0.2499
Electronic spatial extent r2 (Bohr^2): 990.6977
Zero-point vibrational energy (Hartree): 0.1145
Internal energy at 0 K (Hartree): -453.969482
Internal energy at 298.15 K (Hartree): -453.962346
Enthalpy at 298.15 K (Hartree): -453.961402
Free energy at 298.15 K (Hartree): -454.00138
Heat capacity at 298.15 K (cal/mol K): 27.336
Atomization energy at 0 K (kcal/mol): -1529.3046939361
Atomization energy at 298.15 K (kcal/mol): -1538.158218417
Atomization enthalpy at 298.15 K (kcal/mol): -1546.455142415
Atomization free energy at 298.15 K (kcal/mol): -1425.935763875