Molecule SMILES: c1nn2c(o1)nnn2
Rotational constants A, B, C (GHz): 5.9132, 2.4772, 1.74582
Dipole moment mu (Debye): 5.235
Isotropic polarizability alpha (Bohr^3): 48.8
HOMO energy (Hartree): -0.3067
LUMO energy (Hartree): -0.0641
HOMO-LUMO gap (Hartree): 0.2426
Electronic spatial extent r2 (Bohr^2): 632.8313
Zero-point vibrational energy (Hartree): 0.051457
Internal energy at 0 K (Hartree): -425.636502
Internal energy at 298.15 K (Hartree): -425.631753
Enthalpy at 298.15 K (Hartree): -425.630808
Free energy at 298.15 K (Hartree): -425.665419
Heat capacity at 298.15 K (cal/mol K): 17.489
Atomization energy at 0 K (kcal/mol): -915.410756709
Atomization energy at 298.15 K (kcal/mol): -920.428946182
Atomization enthalpy at 298.15 K (kcal/mol): -925.16789415
Atomization free energy at 298.15 K (kcal/mol): -852.057448069