Molecule SMILES: N=C1NC(=N)OCO1
Rotational constants A, B, C (GHz): 3.9513, 2.01306, 1.37813
Dipole moment mu (Debye): 3.0909
Isotropic polarizability alpha (Bohr^3): 58.75
HOMO energy (Hartree): -0.2483
LUMO energy (Hartree): 0.0092
HOMO-LUMO gap (Hartree): 0.2575
Electronic spatial extent r2 (Bohr^2): 830.1895
Zero-point vibrational energy (Hartree): 0.098422
Internal energy at 0 K (Hartree): -431.950994
Internal energy at 298.15 K (Hartree): -431.944538
Enthalpy at 298.15 K (Hartree): -431.943594
Free energy at 298.15 K (Hartree): -431.981863
Heat capacity at 298.15 K (cal/mol K): 24.169
Atomization energy at 0 K (kcal/mol): -1272.947187148
Atomization energy at 298.15 K (kcal/mol): -1280.449057243
Atomization enthalpy at 298.15 K (kcal/mol): -1287.56061674
Atomization free energy at 298.15 K (kcal/mol): -1184.437042698