Molecule SMILES: CCCc1cnnnn1
Rotational constants A, B, C (GHz): 4.82638, 0.88298, 0.79918
Dipole moment mu (Debye): 5.233
Isotropic polarizability alpha (Bohr^3): 76.95
HOMO energy (Hartree): -0.2531
LUMO energy (Hartree): -0.0874
HOMO-LUMO gap (Hartree): 0.1657
Electronic spatial extent r2 (Bohr^2): 1439.423
Zero-point vibrational energy (Hartree): 0.13504
Internal energy at 0 K (Hartree): -414.14348
Internal energy at 298.15 K (Hartree): -414.134874
Enthalpy at 298.15 K (Hartree): -414.13393
Free energy at 298.15 K (Hartree): -414.178483
Heat capacity at 298.15 K (cal/mol K): 30.229
Atomization energy at 0 K (kcal/mol): -1613.9481279281
Atomization energy at 298.15 K (kcal/mol): -1623.6563196671
Atomization enthalpy at 298.15 K (kcal/mol): -1633.1392356751
Atomization free energy at 298.15 K (kcal/mol): -1499.0524850461