Molecule SMILES: N=C1CC(=N)OC(=O)N1
Rotational constants A, B, C (GHz): 2.05631, 1.91896, 1.02616
Dipole moment mu (Debye): 1.5801
Isotropic polarizability alpha (Bohr^3): 67.4
HOMO energy (Hartree): -0.2809
LUMO energy (Hartree): -0.0351
HOMO-LUMO gap (Hartree): 0.2459
Electronic spatial extent r2 (Bohr^2): 1078.0232
Zero-point vibrational energy (Hartree): 0.10276
Internal energy at 0 K (Hartree): -470.072738
Internal energy at 298.15 K (Hartree): -470.065276
Enthalpy at 298.15 K (Hartree): -470.064332
Free energy at 298.15 K (Hartree): -470.105286
Heat capacity at 298.15 K (cal/mol K): 27.715
Atomization energy at 0 K (kcal/mol): -1445.4945918961
Atomization energy at 298.15 K (kcal/mol): -1453.25436819
Atomization enthalpy at 298.15 K (kcal/mol): -1460.958296183
Atomization free energy at 298.15 K (kcal/mol): -1348.910916652