Molecule SMILES: c1c[nH]c2c1CCN2
Rotational constants A, B, C (GHz): 4.68054, 2.03936, 1.45986
Dipole moment mu (Debye): 1.5286
Isotropic polarizability alpha (Bohr^3): 71.09
HOMO energy (Hartree): -0.17
LUMO energy (Hartree): 0.0552
HOMO-LUMO gap (Hartree): 0.2252
Electronic spatial extent r2 (Bohr^2): 835.0856
Zero-point vibrational energy (Hartree): 0.134989
Internal energy at 0 K (Hartree): -342.808753
Internal energy at 298.15 K (Hartree): -342.802358
Enthalpy at 298.15 K (Hartree): -342.801414
Free energy at 298.15 K (Hartree): -342.839049
Heat capacity at 298.15 K (cal/mol K): 25.394
Atomization energy at 0 K (kcal/mol): -1605.302936435
Atomization energy at 298.15 K (kcal/mol): -1615.5106253381
Atomization enthalpy at 298.15 K (kcal/mol): -1624.40117285
Atomization free energy at 298.15 K (kcal/mol): -1497.196940933