Molecule SMILES: CCC1=CCCC(C)C1
Rotational constants A, B, C (GHz): 2.47908, 1.09821, 0.82898
Dipole moment mu (Debye): 0.1518
Isotropic polarizability alpha (Bohr^3): 95.8
HOMO energy (Hartree): -0.2249
LUMO energy (Hartree): 0.0342
HOMO-LUMO gap (Hartree): 0.259
Electronic spatial extent r2 (Bohr^2): 1523.4798
Zero-point vibrational energy (Hartree): 0.229885
Internal energy at 0 K (Hartree): -352.393423
Internal energy at 298.15 K (Hartree): -352.383584
Enthalpy at 298.15 K (Hartree): -352.38264
Free energy at 298.15 K (Hartree): -352.428029
Heat capacity at 298.15 K (cal/mol K): 37.852
Atomization energy at 0 K (kcal/mol): -2364.521055463
Atomization energy at 298.15 K (kcal/mol): -2380.5664605931
Atomization enthalpy at 298.15 K (kcal/mol): -2394.793344641
Atomization free energy at 298.15 K (kcal/mol): -2197.124872096