Molecule SMILES: N=COC12CC1NC2=N
Rotational constants A, B, C (GHz): 3.12928, 1.26436, 0.99735
Dipole moment mu (Debye): 4.3438
Isotropic polarizability alpha (Bohr^3): 73.86
HOMO energy (Hartree): -0.2464
LUMO energy (Hartree): 0.0031
HOMO-LUMO gap (Hartree): 0.2495
Electronic spatial extent r2 (Bohr^2): 1171.7413
Zero-point vibrational energy (Hartree): 0.124315
Internal energy at 0 K (Hartree): -434.017193
Internal energy at 298.15 K (Hartree): -434.009028
Enthalpy at 298.15 K (Hartree): -434.008084
Free energy at 298.15 K (Hartree): -434.050794
Heat capacity at 298.15 K (cal/mol K): 30.067
Atomization energy at 0 K (kcal/mol): -1546.9728373401
Atomization energy at 298.15 K (kcal/mol): -1556.069207804
Atomization enthalpy at 298.15 K (kcal/mol): -1564.959127807
Atomization free energy at 298.15 K (kcal/mol): -1437.934990973