Molecule SMILES: CC1CN1C1=CNN=C1
Rotational constants A, B, C (GHz): 3.66867, 1.17889, 1.04195
Dipole moment mu (Debye): 2.4053
Isotropic polarizability alpha (Bohr^3): 78.43
HOMO energy (Hartree): -0.1981
LUMO energy (Hartree): 0.0246
HOMO-LUMO gap (Hartree): 0.2227
Electronic spatial extent r2 (Bohr^2): 1183.5853
Zero-point vibrational energy (Hartree): 0.149475
Internal energy at 0 K (Hartree): -398.115615
Internal energy at 298.15 K (Hartree): -398.10751
Enthalpy at 298.15 K (Hartree): -398.106566
Free energy at 298.15 K (Hartree): -398.148774
Heat capacity at 298.15 K (cal/mol K): 30.63
Atomization energy at 0 K (kcal/mol): -1745.066760987
Atomization energy at 298.15 K (kcal/mol): -1755.978514988
Atomization enthalpy at 298.15 K (kcal/mol): -1766.054427001
Atomization free energy at 298.15 K (kcal/mol): -1622.636617542