Molecule SMILES: CCC1=CCCC1(C)C
Rotational constants A, B, C (GHz): 2.08756, 1.39785, 1.10172
Dipole moment mu (Debye): 0.1498
Isotropic polarizability alpha (Bohr^3): 94.65
HOMO energy (Hartree): -0.224
LUMO energy (Hartree): 0.0308
HOMO-LUMO gap (Hartree): 0.2548
Electronic spatial extent r2 (Bohr^2): 1304.289
Zero-point vibrational energy (Hartree): 0.22851
Internal energy at 0 K (Hartree): -352.386676
Internal energy at 298.15 K (Hartree): -352.376464
Enthalpy at 298.15 K (Hartree): -352.37552
Free energy at 298.15 K (Hartree): -352.421348
Heat capacity at 298.15 K (cal/mol K): 39.284
Atomization energy at 0 K (kcal/mol): -2360.2872522401
Atomization energy at 298.15 K (kcal/mol): -2376.0985965131
Atomization enthalpy at 298.15 K (kcal/mol): -2390.325480561
Atomization free energy at 298.15 K (kcal/mol): -2192.9324844671