Molecule SMILES: O=C1NC2=NCC3C2N13
Rotational constants A, B, C (GHz): 3.38369, 1.82703, 1.58862
Dipole moment mu (Debye): 3.6318
Isotropic polarizability alpha (Bohr^3): 66.29
HOMO energy (Hartree): -0.2528
LUMO energy (Hartree): -0.0533
HOMO-LUMO gap (Hartree): 0.1995
Electronic spatial extent r2 (Bohr^2): 838.7049
Zero-point vibrational energy (Hartree): 0.1034
Internal energy at 0 K (Hartree): -432.815186
Internal energy at 298.15 K (Hartree): -432.80909
Enthalpy at 298.15 K (Hartree): -432.808146
Free energy at 298.15 K (Hartree): -432.845568
Heat capacity at 298.15 K (cal/mol K): 24.581
Atomization energy at 0 K (kcal/mol): -1420.554246691
Atomization energy at 298.15 K (kcal/mol): -1429.1718277881
Atomization enthalpy at 298.15 K (kcal/mol): -1436.875755781
Atomization free energy at 298.15 K (kcal/mol): -1322.867410625