Molecule SMILES: CCCn1cc(nn1)C
Rotational constants A, B, C (GHz): 5.09962, 0.78547, 0.72749
Dipole moment mu (Debye): 4.3507
Isotropic polarizability alpha (Bohr^3): 82.99
HOMO energy (Hartree): -0.2411
LUMO energy (Hartree): 0.008
HOMO-LUMO gap (Hartree): 0.2491
Electronic spatial extent r2 (Bohr^2): 1638.7972
Zero-point vibrational energy (Hartree): 0.170975
Internal energy at 0 K (Hartree): -399.346816
Internal energy at 298.15 K (Hartree): -399.337159
Enthalpy at 298.15 K (Hartree): -399.336215
Free energy at 298.15 K (Hartree): -399.383204
Heat capacity at 298.15 K (cal/mol K): 33.674
Atomization energy at 0 K (kcal/mol): -1889.804849382
Atomization energy at 298.15 K (kcal/mol): -1901.519814903
Atomization enthalpy at 298.15 K (kcal/mol): -1912.781718926
Atomization free energy at 298.15 K (kcal/mol): -1756.029970726