Molecule SMILES: c1cncc2c1CC=C2
Rotational constants A, B, C (GHz): 3.91814, 1.58851, 1.13816
Dipole moment mu (Debye): 2.9269
Isotropic polarizability alpha (Bohr^3): 84.75
HOMO energy (Hartree): -0.2259
LUMO energy (Hartree): -0.0303
HOMO-LUMO gap (Hartree): 0.1957
Electronic spatial extent r2 (Bohr^2): 1017.5869
Zero-point vibrational energy (Hartree): 0.128588
Internal energy at 0 K (Hartree): -363.692892
Internal energy at 298.15 K (Hartree): -363.686645
Enthalpy at 298.15 K (Hartree): -363.6857
Free energy at 298.15 K (Hartree): -363.723309
Heat capacity at 298.15 K (cal/mol K): 25.616
Atomization energy at 0 K (kcal/mol): -1777.697856496
Atomization energy at 298.15 K (kcal/mol): -1787.9996717491
Atomization enthalpy at 298.15 K (kcal/mol): -1796.888964243
Atomization free energy at 298.15 K (kcal/mol): -1667.534258983