Molecule SMILES: CCCn1ccc(n1)C
Rotational constants A, B, C (GHz): 4.17868, 0.839, 0.74266
Dipole moment mu (Debye): 1.8771
Isotropic polarizability alpha (Bohr^3): 87.19
HOMO energy (Hartree): -0.227
LUMO energy (Hartree): 0.0313
HOMO-LUMO gap (Hartree): 0.2583
Electronic spatial extent r2 (Bohr^2): 1619.129
Zero-point vibrational energy (Hartree): 0.183102
Internal energy at 0 K (Hartree): -383.309942
Internal energy at 298.15 K (Hartree): -383.300293
Enthalpy at 298.15 K (Hartree): -383.299349
Free energy at 298.15 K (Hartree): -383.345567
Heat capacity at 298.15 K (cal/mol K): 34.62
Atomization energy at 0 K (kcal/mol): -2015.27025386
Atomization energy at 298.15 K (kcal/mol): -2027.8794197061
Atomization enthalpy at 298.15 K (kcal/mol): -2039.734319734
Atomization free energy at 298.15 K (kcal/mol): -1874.6392118701