Molecule SMILES: COC1=NC=CC(=N)N1
Rotational constants A, B, C (GHz): 3.79102, 1.2268, 0.93231
Dipole moment mu (Debye): 2.272
Isotropic polarizability alpha (Bohr^3): 77.6
HOMO energy (Hartree): -0.2096
LUMO energy (Hartree): -0.0236
HOMO-LUMO gap (Hartree): 0.186
Electronic spatial extent r2 (Bohr^2): 1211.6543
Zero-point vibrational energy (Hartree): 0.126991
Internal energy at 0 K (Hartree): -434.118491
Internal energy at 298.15 K (Hartree): -434.110608
Enthalpy at 298.15 K (Hartree): -434.109664
Free energy at 298.15 K (Hartree): -434.151097
Heat capacity at 298.15 K (cal/mol K): 29.324
Atomization energy at 0 K (kcal/mol): -1610.538244022
Atomization energy at 298.15 K (kcal/mol): -1619.811572024
Atomization enthalpy at 298.15 K (kcal/mol): -1628.701492027
Atomization free energy at 298.15 K (kcal/mol): -1500.8760262