Molecule SMILES: CC1NC1C1=CC=NN1
Rotational constants A, B, C (GHz): 3.68638, 1.10015, 1.0857
Dipole moment mu (Debye): 3.7718
Isotropic polarizability alpha (Bohr^3): 78.73
HOMO energy (Hartree): -0.2257
LUMO energy (Hartree): 0.024
HOMO-LUMO gap (Hartree): 0.2497
Electronic spatial extent r2 (Bohr^2): 1197.0929
Zero-point vibrational energy (Hartree): 0.150606
Internal energy at 0 K (Hartree): -398.130807
Internal energy at 298.15 K (Hartree): -398.122857
Enthalpy at 298.15 K (Hartree): -398.121912
Free energy at 298.15 K (Hartree): -398.163713
Heat capacity at 298.15 K (cal/mol K): 30.11
Atomization energy at 0 K (kcal/mol): -1754.599877715
Atomization energy at 298.15 K (kcal/mol): -1765.6088956111
Atomization enthalpy at 298.15 K (kcal/mol): -1775.684180115
Atomization free energy at 298.15 K (kcal/mol): -1632.010974493