Molecule SMILES: COC(C)C1=CNN=N1
Rotational constants A, B, C (GHz): 3.84418, 1.04525, 0.86852
Dipole moment mu (Debye): 3.4115
Isotropic polarizability alpha (Bohr^3): 74.26
HOMO energy (Hartree): -0.2478
LUMO energy (Hartree): 0.003
HOMO-LUMO gap (Hartree): 0.2508
Electronic spatial extent r2 (Bohr^2): 1330.5338
Zero-point vibrational energy (Hartree): 0.147729
Internal energy at 0 K (Hartree): -435.257307
Internal energy at 298.15 K (Hartree): -435.248332
Enthalpy at 298.15 K (Hartree): -435.247387
Free energy at 298.15 K (Hartree): -435.291947
Heat capacity at 298.15 K (cal/mol K): 31.945
Atomization energy at 0 K (kcal/mol): -1697.3039134521
Atomization energy at 298.15 K (kcal/mol): -1707.6691071141
Atomization enthalpy at 298.15 K (kcal/mol): -1717.744391618
Atomization free energy at 298.15 K (kcal/mol): -1575.547087164