Molecule SMILES: CCc1cn[nH]c1N
Rotational constants A, B, C (GHz): 3.18176, 1.79049, 1.25555
Dipole moment mu (Debye): 3.2065
Isotropic polarizability alpha (Bohr^3): 70.48
HOMO energy (Hartree): -0.202
LUMO energy (Hartree): 0.0356
HOMO-LUMO gap (Hartree): 0.2376
Electronic spatial extent r2 (Bohr^2): 983.1669
Zero-point vibrational energy (Hartree): 0.143963
Internal energy at 0 K (Hartree): -360.066261
Internal energy at 298.15 K (Hartree): -360.05791
Enthalpy at 298.15 K (Hartree): -360.056966
Free energy at 298.15 K (Hartree): -360.099961
Heat capacity at 298.15 K (cal/mol K): 30.013
Atomization energy at 0 K (kcal/mol): -1617.944732749
Atomization energy at 298.15 K (kcal/mol): -1627.812939283
Atomization enthalpy at 298.15 K (kcal/mol): -1637.2964828
Atomization free energy at 298.15 K (kcal/mol): -1504.9811900781