Molecule SMILES: CCCc1ccncc1
Rotational constants A, B, C (GHz): 4.58236, 0.84708, 0.76442
Dipole moment mu (Debye): 2.655
Isotropic polarizability alpha (Bohr^3): 88.61
HOMO energy (Hartree): -0.248
LUMO energy (Hartree): -0.0175
HOMO-LUMO gap (Hartree): 0.2306
Electronic spatial extent r2 (Bohr^2): 1541.9727
Zero-point vibrational energy (Hartree): 0.17321
Internal energy at 0 K (Hartree): -366.083708
Internal energy at 298.15 K (Hartree): -366.07514
Enthalpy at 298.15 K (Hartree): -366.074195
Free energy at 298.15 K (Hartree): -366.117927
Heat capacity at 298.15 K (cal/mol K): 31.751
Atomization energy at 0 K (kcal/mol): -2022.2531740121
Atomization energy at 298.15 K (kcal/mol): -2034.6527518521
Atomization enthalpy at 298.15 K (kcal/mol): -2045.914028366
Atomization free energy at 298.15 K (kcal/mol): -1887.7334421731