Molecule SMILES: c1nc2n(c(=O)n1)CC2
Rotational constants A, B, C (GHz): 2.69911, 2.05402, 1.18398
Dipole moment mu (Debye): 5.2951
Isotropic polarizability alpha (Bohr^3): 69.5
HOMO energy (Hartree): -0.2593
LUMO energy (Hartree): -0.0551
HOMO-LUMO gap (Hartree): 0.2043
Electronic spatial extent r2 (Bohr^2): 958.3385
Zero-point vibrational energy (Hartree): 0.104227
Internal energy at 0 K (Hartree): -432.916634
Internal energy at 298.15 K (Hartree): -432.910013
Enthalpy at 298.15 K (Hartree): -432.909069
Free energy at 298.15 K (Hartree): -432.947927
Heat capacity at 298.15 K (cal/mol K): 24.83
Atomization energy at 0 K (kcal/mol): -1484.213779723
Atomization energy at 298.15 K (kcal/mol): -1492.501918595
Atomization enthalpy at 298.15 K (kcal/mol): -1500.205846588
Atomization free energy at 298.15 K (kcal/mol): -1387.098604356