Molecule SMILES: N=C1N=COC(=O)C=N1
Rotational constants A, B, C (GHz): 3.16842, 1.55746, 1.19143
Dipole moment mu (Debye): 2.6869
Isotropic polarizability alpha (Bohr^3): 64.61
HOMO energy (Hartree): -0.2785
LUMO energy (Hartree): -0.1003
HOMO-LUMO gap (Hartree): 0.1782
Electronic spatial extent r2 (Bohr^2): 967.9636
Zero-point vibrational energy (Hartree): 0.078252
Internal energy at 0 K (Hartree): -468.823702
Internal energy at 298.15 K (Hartree): -468.816659
Enthalpy at 298.15 K (Hartree): -468.815715
Free energy at 298.15 K (Hartree): -468.855856
Heat capacity at 298.15 K (cal/mol K): 25.491
Atomization energy at 0 K (kcal/mol): -1289.564880486
Atomization energy at 298.15 K (kcal/mol): -1295.810477563
Atomization enthalpy at 298.15 K (kcal/mol): -1302.328413546
Atomization free energy at 298.15 K (kcal/mol): -1206.104928468