Molecule SMILES: N=C1COC(=N)C(=O)O1
Rotational constants A, B, C (GHz): 3.02115, 1.5617, 1.06718
Dipole moment mu (Debye): 1.946
Isotropic polarizability alpha (Bohr^3): 63.09
HOMO energy (Hartree): -0.2957
LUMO energy (Hartree): -0.082
HOMO-LUMO gap (Hartree): 0.2137
Electronic spatial extent r2 (Bohr^2): 1033.6524
Zero-point vibrational energy (Hartree): 0.090073
Internal energy at 0 K (Hartree): -489.917715
Internal energy at 298.15 K (Hartree): -489.910374
Enthalpy at 298.15 K (Hartree): -489.90943
Free energy at 298.15 K (Hartree): -489.95018
Heat capacity at 298.15 K (cal/mol K): 26.725
Atomization energy at 0 K (kcal/mol): -1360.487202684
Atomization energy at 298.15 K (kcal/mol): -1367.434354823
Atomization enthalpy at 298.15 K (kcal/mol): -1374.545286811
Atomization free energy at 298.15 K (kcal/mol): -1270.589008326