Molecule SMILES: N=C1OCC2NC(=O)C12
Rotational constants A, B, C (GHz): 2.56232, 1.81629, 1.21937
Dipole moment mu (Debye): 5.6855
Isotropic polarizability alpha (Bohr^3): 67.35
HOMO energy (Hartree): -0.2572
LUMO energy (Hartree): 0.0003
HOMO-LUMO gap (Hartree): 0.2576
Electronic spatial extent r2 (Bohr^2): 983.0209
Zero-point vibrational energy (Hartree): 0.114648
Internal energy at 0 K (Hartree): -453.979683
Internal energy at 298.15 K (Hartree): -453.972427
Enthalpy at 298.15 K (Hartree): -453.971483
Free energy at 298.15 K (Hartree): -454.0119
Heat capacity at 298.15 K (cal/mol K): 27.229
Atomization energy at 0 K (kcal/mol): -1535.705913245
Atomization energy at 298.15 K (kcal/mol): -1544.484136646
Atomization enthalpy at 298.15 K (kcal/mol): -1552.781060644
Atomization free energy at 298.15 K (kcal/mol): -1432.5371585551