Molecule SMILES: c1cn[nH]n1
Rotational constants A, B, C (GHz): 10.3093, 9.81117, 5.02703
Dipole moment mu (Debye): 0.0597
Isotropic polarizability alpha (Bohr^3): 35.3
HOMO energy (Hartree): -0.2742
LUMO energy (Hartree): -0.0055
HOMO-LUMO gap (Hartree): 0.2687
Electronic spatial extent r2 (Bohr^2): 265.6333
Zero-point vibrational energy (Hartree): 0.059852
Internal energy at 0 K (Hartree): -242.18601
Internal energy at 298.15 K (Hartree): -242.182459
Enthalpy at 298.15 K (Hartree): -242.181515
Free energy at 298.15 K (Hartree): -242.212163
Heat capacity at 298.15 K (cal/mol K): 11.936
Atomization energy at 0 K (kcal/mol): -778.151320576
Atomization energy at 298.15 K (kcal/mol): -783.032713087
Atomization enthalpy at 298.15 K (kcal/mol): -787.181175086
Atomization free energy at 298.15 K (kcal/mol): -727.946208013