Molecule SMILES: COC(C)C1=NNN=C1
Rotational constants A, B, C (GHz): 3.80584, 1.05612, 0.86849
Dipole moment mu (Debye): 1.4273
Isotropic polarizability alpha (Bohr^3): 73.84
HOMO energy (Hartree): -0.2537
LUMO energy (Hartree): -0.0013
HOMO-LUMO gap (Hartree): 0.2524
Electronic spatial extent r2 (Bohr^2): 1327.4368
Zero-point vibrational energy (Hartree): 0.148344
Internal energy at 0 K (Hartree): -435.26191
Internal energy at 298.15 K (Hartree): -435.252928
Enthalpy at 298.15 K (Hartree): -435.251983
Free energy at 298.15 K (Hartree): -435.296875
Heat capacity at 298.15 K (cal/mol K): 31.724
Atomization energy at 0 K (kcal/mol): -1700.192337379
Atomization energy at 298.15 K (kcal/mol): -1710.5531384781
Atomization enthalpy at 298.15 K (kcal/mol): -1720.628422982
Atomization free energy at 298.15 K (kcal/mol): -1578.6394515161