Molecule SMILES: OC1CNC2=NNN=C12
Rotational constants A, B, C (GHz): 3.09944, 1.64304, 1.12412
Dipole moment mu (Debye): 1.8854
Isotropic polarizability alpha (Bohr^3): 67.15
HOMO energy (Hartree): -0.2146
LUMO energy (Hartree): -0.0091
HOMO-LUMO gap (Hartree): 0.2056
Electronic spatial extent r2 (Bohr^2): 1011.53
Zero-point vibrational energy (Hartree): 0.116347
Internal energy at 0 K (Hartree): -450.109833
Internal energy at 298.15 K (Hartree): -450.102603
Enthalpy at 298.15 K (Hartree): -450.101659
Free energy at 298.15 K (Hartree): -450.141598
Heat capacity at 298.15 K (cal/mol K): 27.572
Atomization energy at 0 K (kcal/mol): -1456.501099756
Atomization energy at 298.15 K (kcal/mol): -1465.295010882
Atomization enthalpy at 298.15 K (kcal/mol): -1473.59193488
Atomization free energy at 298.15 K (kcal/mol): -1352.688520832