Molecule SMILES: Cc1nn2c(o1)ncn2
Rotational constants A, B, C (GHz): 5.56416, 1.39834, 1.12534
Dipole moment mu (Debye): 3.5258
Isotropic polarizability alpha (Bohr^3): 65.59
HOMO energy (Hartree): -0.2624
LUMO energy (Hartree): -0.0272
HOMO-LUMO gap (Hartree): 0.2352
Electronic spatial extent r2 (Bohr^2): 1003.0534
Zero-point vibrational energy (Hartree): 0.09196
Internal energy at 0 K (Hartree): -448.934272
Internal energy at 298.15 K (Hartree): -448.927724
Enthalpy at 298.15 K (Hartree): -448.92678
Free energy at 298.15 K (Hartree): -448.965398
Heat capacity at 298.15 K (cal/mol K): 24.146
Atomization energy at 0 K (kcal/mol): -1346.677612121
Atomization energy at 298.15 K (kcal/mol): -1354.122378897
Atomization enthalpy at 298.15 K (kcal/mol): -1361.233310885
Atomization free energy at 298.15 K (kcal/mol): -1255.835016718