Molecule SMILES: CC1(O)CN2N=CN=C12
Rotational constants A, B, C (GHz): 3.5737, 1.36497, 1.2383
Dipole moment mu (Debye): 3.3105
Isotropic polarizability alpha (Bohr^3): 70.3
HOMO energy (Hartree): -0.2566
LUMO energy (Hartree): 0.0146
HOMO-LUMO gap (Hartree): 0.2713
Electronic spatial extent r2 (Bohr^2): 1036.7426
Zero-point vibrational energy (Hartree): 0.125305
Internal energy at 0 K (Hartree): -434.048725
Internal energy at 298.15 K (Hartree): -434.040849
Enthalpy at 298.15 K (Hartree): -434.039904
Free energy at 298.15 K (Hartree): -434.081292
Heat capacity at 298.15 K (cal/mol K): 29.184
Atomization energy at 0 K (kcal/mol): -1566.759451128
Atomization energy at 298.15 K (kcal/mol): -1576.037171693
Atomization enthalpy at 298.15 K (kcal/mol): -1584.926464187
Atomization free energy at 298.15 K (kcal/mol): -1457.072760455