Molecule SMILES: CCc1[nH]nc(n1)N
Rotational constants A, B, C (GHz): 4.98492, 1.373, 1.13917
Dipole moment mu (Debye): 2.1197
Isotropic polarizability alpha (Bohr^3): 67.17
HOMO energy (Hartree): -0.2075
LUMO energy (Hartree): 0.0255
HOMO-LUMO gap (Hartree): 0.233
Electronic spatial extent r2 (Bohr^2): 1050.4178
Zero-point vibrational energy (Hartree): 0.132988
Internal energy at 0 K (Hartree): -376.143461
Internal energy at 298.15 K (Hartree): -376.135589
Enthalpy at 298.15 K (Hartree): -376.134645
Free energy at 298.15 K (Hartree): -376.176237
Heat capacity at 298.15 K (cal/mol K): 28.748
Atomization energy at 0 K (kcal/mol): -1517.784256205
Atomization energy at 298.15 K (kcal/mol): -1527.063859297
Atomization enthalpy at 298.15 K (kcal/mol): -1535.954406809
Atomization free energy at 298.15 K (kcal/mol): -1410.618269185