Molecule SMILES: OC1C2NC2CC2NC12
Rotational constants A, B, C (GHz): 2.29544, 2.02827, 1.33616
Dipole moment mu (Debye): 2.6215
Isotropic polarizability alpha (Bohr^3): 73.85
HOMO energy (Hartree): -0.2308
LUMO energy (Hartree): 0.0619
HOMO-LUMO gap (Hartree): 0.2927
Electronic spatial extent r2 (Bohr^2): 991.5179
Zero-point vibrational energy (Hartree): 0.163062
Internal energy at 0 K (Hartree): -419.16158
Internal energy at 298.15 K (Hartree): -419.154182
Enthalpy at 298.15 K (Hartree): -419.153238
Free energy at 298.15 K (Hartree): -419.19318
Heat capacity at 298.15 K (cal/mol K): 30.086
Atomization energy at 0 K (kcal/mol): -1785.8385307531
Atomization energy at 298.15 K (kcal/mol): -1798.082486361
Atomization enthalpy at 298.15 K (kcal/mol): -1808.751394379
Atomization free energy at 298.15 K (kcal/mol): -1655.796703138