Molecule SMILES: CCCn1cc(cn1)C
Rotational constants A, B, C (GHz): 5.05133, 0.77578, 0.72066
Dipole moment mu (Debye): 2.1603
Isotropic polarizability alpha (Bohr^3): 87.14
HOMO energy (Hartree): -0.2235
LUMO energy (Hartree): 0.0296
HOMO-LUMO gap (Hartree): 0.2531
Electronic spatial extent r2 (Bohr^2): 1671.5698
Zero-point vibrational energy (Hartree): 0.183159
Internal energy at 0 K (Hartree): -383.306851
Internal energy at 298.15 K (Hartree): -383.297098
Enthalpy at 298.15 K (Hartree): -383.296154
Free energy at 298.15 K (Hartree): -383.342957
Heat capacity at 298.15 K (cal/mol K): 34.558
Atomization energy at 0 K (kcal/mol): -2013.330623541
Atomization energy at 298.15 K (kcal/mol): -2025.8745284511
Atomization enthalpy at 298.15 K (kcal/mol): -2037.729428479
Atomization free energy at 298.15 K (kcal/mol): -1873.00141338