Molecule SMILES: CCCc1nccnn1
Rotational constants A, B, C (GHz): 4.69287, 0.90782, 0.81279
Dipole moment mu (Debye): 2.2304
Isotropic polarizability alpha (Bohr^3): 81.02
HOMO energy (Hartree): -0.233
LUMO energy (Hartree): -0.0696
HOMO-LUMO gap (Hartree): 0.1634
Electronic spatial extent r2 (Bohr^2): 1442.1402
Zero-point vibrational energy (Hartree): 0.148623
Internal energy at 0 K (Hartree): -398.149956
Internal energy at 298.15 K (Hartree): -398.141514
Enthalpy at 298.15 K (Hartree): -398.140569
Free energy at 298.15 K (Hartree): -398.184269
Heat capacity at 298.15 K (cal/mol K): 30.337
Atomization energy at 0 K (kcal/mol): -1766.616047556
Atomization energy at 298.15 K (kcal/mol): -1777.316331024
Atomization enthalpy at 298.15 K (kcal/mol): -1787.391615528
Atomization free energy at 298.15 K (kcal/mol): -1644.910049497