Molecule SMILES: COC(=N)N1C=NC=N1
Rotational constants A, B, C (GHz): 4.63147, 1.12799, 0.92859
Dipole moment mu (Debye): 1.6767
Isotropic polarizability alpha (Bohr^3): 69.35
HOMO energy (Hartree): -0.2725
LUMO energy (Hartree): -0.0339
HOMO-LUMO gap (Hartree): 0.2386
Electronic spatial extent r2 (Bohr^2): 1206.9869
Zero-point vibrational energy (Hartree): 0.114397
Internal energy at 0 K (Hartree): -450.144716
Internal energy at 298.15 K (Hartree): -450.136794
Enthalpy at 298.15 K (Hartree): -450.13585
Free energy at 298.15 K (Hartree): -450.17812
Heat capacity at 298.15 K (cal/mol K): 27.867
Atomization energy at 0 K (kcal/mol): -1478.390496203
Atomization energy at 298.15 K (kcal/mol): -1486.750171101
Atomization enthalpy at 298.15 K (kcal/mol): -1495.047095099
Atomization free energy at 298.15 K (kcal/mol): -1375.60640453