Molecule SMILES: N=C1OC2CC(=N)OC12
Rotational constants A, B, C (GHz): 3.34982, 1.42461, 1.20517
Dipole moment mu (Debye): 2.9365
Isotropic polarizability alpha (Bohr^3): 67.78
HOMO energy (Hartree): -0.2692
LUMO energy (Hartree): -0.0016
HOMO-LUMO gap (Hartree): 0.2676
Electronic spatial extent r2 (Bohr^2): 1020.6343
Zero-point vibrational energy (Hartree): 0.114333
Internal energy at 0 K (Hartree): -453.957907
Internal energy at 298.15 K (Hartree): -453.950867
Enthalpy at 298.15 K (Hartree): -453.949923
Free energy at 298.15 K (Hartree): -453.989972
Heat capacity at 298.15 K (cal/mol K): 26.808
Atomization energy at 0 K (kcal/mol): -1522.041277261
Atomization energy at 298.15 K (kcal/mol): -1530.9550426061
Atomization enthalpy at 298.15 K (kcal/mol): -1539.251966604
Atomization free energy at 298.15 K (kcal/mol): -1418.7771412031