Molecule SMILES: c1cc2n(c1N)CCN2
Rotational constants A, B, C (GHz): 3.06061, 1.63647, 1.0949
Dipole moment mu (Debye): 2.5207
Isotropic polarizability alpha (Bohr^3): 79.66
HOMO energy (Hartree): -0.1651
LUMO energy (Hartree): 0.0622
HOMO-LUMO gap (Hartree): 0.2274
Electronic spatial extent r2 (Bohr^2): 1083.3589
Zero-point vibrational energy (Hartree): 0.151708
Internal energy at 0 K (Hartree): -398.152032
Internal energy at 298.15 K (Hartree): -398.144187
Enthalpy at 298.15 K (Hartree): -398.143242
Free energy at 298.15 K (Hartree): -398.184306
Heat capacity at 298.15 K (cal/mol K): 30.272
Atomization energy at 0 K (kcal/mol): -1767.91875624
Atomization energy at 298.15 K (kcal/mol): -1778.993662581
Atomization enthalpy at 298.15 K (kcal/mol): -1789.068947085
Atomization free energy at 298.15 K (kcal/mol): -1644.93326733