Molecule SMILES: COC1=CN=CC(=N)N1
Rotational constants A, B, C (GHz): 2.9087, 1.40235, 0.95197
Dipole moment mu (Debye): 3.557
Isotropic polarizability alpha (Bohr^3): 80.29
HOMO energy (Hartree): -0.1928
LUMO energy (Hartree): -0.0379
HOMO-LUMO gap (Hartree): 0.1549
Electronic spatial extent r2 (Bohr^2): 1181.9782
Zero-point vibrational energy (Hartree): 0.125944
Internal energy at 0 K (Hartree): -434.086651
Internal energy at 298.15 K (Hartree): -434.078667
Enthalpy at 298.15 K (Hartree): -434.077723
Free energy at 298.15 K (Hartree): -434.119504
Heat capacity at 298.15 K (cal/mol K): 29.845
Atomization energy at 0 K (kcal/mol): -1590.5583574621
Atomization energy at 298.15 K (kcal/mol): -1599.7683070551
Atomization enthalpy at 298.15 K (kcal/mol): -1608.658227058
Atomization free energy at 298.15 K (kcal/mol): -1481.0511343631