Molecule SMILES: CC1OC=NCC(=N)O1
Rotational constants A, B, C (GHz): 2.34407, 1.72293, 1.09448
Dipole moment mu (Debye): 3.3743
Isotropic polarizability alpha (Bohr^3): 71.39
HOMO energy (Hartree): -0.2599
LUMO energy (Hartree): 0.0037
HOMO-LUMO gap (Hartree): 0.2636
Electronic spatial extent r2 (Bohr^2): 1098.2786
Zero-point vibrational energy (Hartree): 0.136781
Internal energy at 0 K (Hartree): -455.161319
Internal energy at 298.15 K (Hartree): -455.153183
Enthalpy at 298.15 K (Hartree): -455.152239
Free energy at 298.15 K (Hartree): -455.19426
Heat capacity at 298.15 K (cal/mol K): 30.357
Atomization energy at 0 K (kcal/mol): -1649.3415180551
Atomization energy at 298.15 K (kcal/mol): -1659.344639024
Atomization enthalpy at 298.15 K (kcal/mol): -1668.827555032
Atomization free energy at 298.15 K (kcal/mol): -1533.2561181091