Molecule SMILES: c1c(nc([nH]1)C2CC2)N
Rotational constants A, B, C (GHz): 3.91482, 1.08095, 0.90868
Dipole moment mu (Debye): 2.7059
Isotropic polarizability alpha (Bohr^3): 81.27
HOMO energy (Hartree): -0.175
LUMO energy (Hartree): 0.0416
HOMO-LUMO gap (Hartree): 0.2166
Electronic spatial extent r2 (Bohr^2): 1297.064
Zero-point vibrational energy (Hartree): 0.150048
Internal energy at 0 K (Hartree): -398.158443
Internal energy at 298.15 K (Hartree): -398.150065
Enthalpy at 298.15 K (Hartree): -398.149121
Free energy at 298.15 K (Hartree): -398.191825
Heat capacity at 298.15 K (cal/mol K): 32.006
Atomization energy at 0 K (kcal/mol): -1771.941716439
Atomization energy at 298.15 K (kcal/mol): -1782.682160483
Atomization enthalpy at 298.15 K (kcal/mol): -1792.758072496
Atomization free energy at 298.15 K (kcal/mol): -1649.651507501