Molecule SMILES: N=C1COC(=N)N1
Rotational constants A, B, C (GHz): 6.64396, 2.28598, 1.71929
Dipole moment mu (Debye): 0.4437
Isotropic polarizability alpha (Bohr^3): 54.82
HOMO energy (Hartree): -0.2499
LUMO energy (Hartree): 0.0033
HOMO-LUMO gap (Hartree): 0.2533
Electronic spatial extent r2 (Bohr^2): 675.5751
Zero-point vibrational energy (Hartree): 0.092521
Internal energy at 0 K (Hartree): -356.728392
Internal energy at 298.15 K (Hartree): -356.722478
Enthalpy at 298.15 K (Hartree): -356.721534
Free energy at 298.15 K (Hartree): -356.758258
Heat capacity at 298.15 K (cal/mol K): 21.743
Atomization energy at 0 K (kcal/mol): -1173.786332441
Atomization energy at 298.15 K (kcal/mol): -1180.73975967
Atomization enthalpy at 298.15 K (kcal/mol): -1187.258950671
Atomization free energy at 298.15 K (kcal/mol): -1094.029938541