Molecule SMILES: COC1=NC(C)C(=N)N1
Rotational constants A, B, C (GHz): 3.31281, 1.18108, 0.91531
Dipole moment mu (Debye): 3.1478
Isotropic polarizability alpha (Bohr^3): 75.97
HOMO energy (Hartree): -0.2261
LUMO energy (Hartree): 0.0168
HOMO-LUMO gap (Hartree): 0.2429
Electronic spatial extent r2 (Bohr^2): 1280.9357
Zero-point vibrational energy (Hartree): 0.147997
Internal energy at 0 K (Hartree): -435.301162
Internal energy at 298.15 K (Hartree): -435.291982
Enthalpy at 298.15 K (Hartree): -435.291038
Free energy at 298.15 K (Hartree): -435.33533
Heat capacity at 298.15 K (cal/mol K): 33.109
Atomization energy at 0 K (kcal/mol): -1724.823320647
Atomization energy at 298.15 K (kcal/mol): -1735.059874964
Atomization enthalpy at 298.15 K (kcal/mol): -1745.135786977
Atomization free energy at 298.15 K (kcal/mol): -1602.770310111