Molecule SMILES: N=C1OC2OCC3C2N13
Rotational constants A, B, C (GHz): 3.07363, 1.89034, 1.67774
Dipole moment mu (Debye): 3.2408
Isotropic polarizability alpha (Bohr^3): 64.37
HOMO energy (Hartree): -0.2582
LUMO energy (Hartree): 0.0151
HOMO-LUMO gap (Hartree): 0.2733
Electronic spatial extent r2 (Bohr^2): 839.4545
Zero-point vibrational energy (Hartree): 0.11582
Internal energy at 0 K (Hartree): -453.935356
Internal energy at 298.15 K (Hartree): -453.929227
Enthalpy at 298.15 K (Hartree): -453.928283
Free energy at 298.15 K (Hartree): -453.965976
Heat capacity at 298.15 K (cal/mol K): 24.568
Atomization energy at 0 K (kcal/mol): -1507.8903218021
Atomization energy at 298.15 K (kcal/mol): -1517.375747846
Atomization enthalpy at 298.15 K (kcal/mol): -1525.672671844
Atomization free energy at 298.15 K (kcal/mol): -1403.719435239