Molecule SMILES: O=C1NCC2NC2CN1
Rotational constants A, B, C (GHz): 2.7155, 1.59043, 1.25129
Dipole moment mu (Debye): 5.4134
Isotropic polarizability alpha (Bohr^3): 71.82
HOMO energy (Hartree): -0.2304
LUMO energy (Hartree): 0.0514
HOMO-LUMO gap (Hartree): 0.2818
Electronic spatial extent r2 (Bohr^2): 1035.3267
Zero-point vibrational energy (Hartree): 0.15137
Internal energy at 0 K (Hartree): -435.274342
Internal energy at 298.15 K (Hartree): -435.266312
Enthalpy at 298.15 K (Hartree): -435.265368
Free energy at 298.15 K (Hartree): -435.307319
Heat capacity at 298.15 K (cal/mol K): 30.506
Atomization energy at 0 K (kcal/mol): -1707.993529267
Atomization energy at 298.15 K (kcal/mol): -1718.9517189341
Atomization enthalpy at 298.15 K (kcal/mol): -1729.027630947
Atomization free energy at 298.15 K (kcal/mol): -1585.193155512