Molecule SMILES: N=C1OCC2=C1OC=N2
Rotational constants A, B, C (GHz): 3.454, 1.69763, 1.14645
Dipole moment mu (Debye): 1.9385
Isotropic polarizability alpha (Bohr^3): 67.59
HOMO energy (Hartree): -0.2503
LUMO energy (Hartree): -0.0439
HOMO-LUMO gap (Hartree): 0.2064
Electronic spatial extent r2 (Bohr^2): 964.1559
Zero-point vibrational energy (Hartree): 0.092448
Internal energy at 0 K (Hartree): -452.772494
Internal energy at 298.15 K (Hartree): -452.766225
Enthalpy at 298.15 K (Hartree): -452.765281
Free energy at 298.15 K (Hartree): -452.803309
Heat capacity at 298.15 K (cal/mol K): 23.922
Atomization energy at 0 K (kcal/mol): -1406.035570958
Atomization energy at 298.15 K (kcal/mol): -1413.656040254
Atomization enthalpy at 298.15 K (kcal/mol): -1420.766972242
Atomization free energy at 298.15 K (kcal/mol): -1315.358010422