Molecule SMILES: Cn1nnc(=O)nn1
Rotational constants A, B, C (GHz): 5.49872, 1.80071, 1.44237
Dipole moment mu (Debye): 5.4135
Isotropic polarizability alpha (Bohr^3): 57.31
HOMO energy (Hartree): -0.2508
LUMO energy (Hartree): -0.1012
HOMO-LUMO gap (Hartree): 0.1496
Electronic spatial extent r2 (Bohr^2): 799.8326
Zero-point vibrational energy (Hartree): 0.071099
Internal energy at 0 K (Hartree): -426.818624
Internal energy at 298.15 K (Hartree): -426.811876
Enthalpy at 298.15 K (Hartree): -426.810932
Free energy at 298.15 K (Hartree): -426.850363
Heat capacity at 298.15 K (cal/mol K): 23.237
Atomization energy at 0 K (kcal/mol): -1029.351330893
Atomization energy at 298.15 K (kcal/mol): -1034.892235363
Atomization enthalpy at 298.15 K (kcal/mol): -1040.81780285
Atomization free energy at 298.15 K (kcal/mol): -954.397890879