Molecule SMILES: C(C1CN1)C1=CNN=C1
Rotational constants A, B, C (GHz): 5.17107, 0.9034, 0.7949
Dipole moment mu (Debye): 3.696
Isotropic polarizability alpha (Bohr^3): 77.55
HOMO energy (Hartree): -0.2359
LUMO energy (Hartree): 0.0219
HOMO-LUMO gap (Hartree): 0.2578
Electronic spatial extent r2 (Bohr^2): 1405.9174
Zero-point vibrational energy (Hartree): 0.150874
Internal energy at 0 K (Hartree): -398.118167
Internal energy at 298.15 K (Hartree): -398.110218
Enthalpy at 298.15 K (Hartree): -398.109274
Free energy at 298.15 K (Hartree): -398.151934
Heat capacity at 298.15 K (cal/mol K): 29.568
Atomization energy at 0 K (kcal/mol): -1746.6681639551
Atomization energy at 298.15 K (kcal/mol): -1757.67780936
Atomization enthalpy at 298.15 K (kcal/mol): -1767.753721373
Atomization free energy at 298.15 K (kcal/mol): -1624.619545982