Molecule SMILES: CCCn1cccc1N
Rotational constants A, B, C (GHz): 3.06593, 1.06804, 0.85628
Dipole moment mu (Debye): 1.6058
Isotropic polarizability alpha (Bohr^3): 86.04
HOMO energy (Hartree): -0.1823
LUMO energy (Hartree): 0.0545
HOMO-LUMO gap (Hartree): 0.2369
Electronic spatial extent r2 (Bohr^2): 1418.0863
Zero-point vibrational energy (Hartree): 0.183555
Internal energy at 0 K (Hartree): -383.306865
Internal energy at 298.15 K (Hartree): -383.29708
Enthalpy at 298.15 K (Hartree): -383.296136
Free energy at 298.15 K (Hartree): -383.342596
Heat capacity at 298.15 K (cal/mol K): 35.637
Atomization energy at 0 K (kcal/mol): -2013.3394086671
Atomization energy at 298.15 K (kcal/mol): -2025.8632332891
Atomization enthalpy at 298.15 K (kcal/mol): -2037.718133317
Atomization free energy at 298.15 K (kcal/mol): -1872.7748826311