Molecule SMILES: Cc1nc[nH]n1
Rotational constants A, B, C (GHz): 9.32124, 3.6878, 2.68634
Dipole moment mu (Debye): 2.3091
Isotropic polarizability alpha (Bohr^3): 47.01
HOMO energy (Hartree): -0.2566
LUMO energy (Hartree): 0.0134
HOMO-LUMO gap (Hartree): 0.27
Electronic spatial extent r2 (Bohr^2): 473.5053
Zero-point vibrational energy (Hartree): 0.087309
Internal energy at 0 K (Hartree): -281.504745
Internal energy at 298.15 K (Hartree): -281.499538
Enthalpy at 298.15 K (Hartree): -281.498594
Free energy at 298.15 K (Hartree): -281.533357
Heat capacity at 298.15 K (cal/mol K): 18.13
Atomization energy at 0 K (kcal/mol): -1073.969730829
Atomization energy at 298.15 K (kcal/mol): -1080.478254177
Atomization enthalpy at 298.15 K (kcal/mol): -1086.405076682
Atomization free energy at 298.15 K (kcal/mol): -1002.80958272