Molecule SMILES: CCCC1CC(CC)C1
Rotational constants A, B, C (GHz): 5.15429, 0.57491, 0.55851
Dipole moment mu (Debye): 0.1251
Isotropic polarizability alpha (Bohr^3): 97.65
HOMO energy (Hartree): -0.2756
LUMO energy (Hartree): 0.0884
HOMO-LUMO gap (Hartree): 0.364
Electronic spatial extent r2 (Bohr^2): 2174.9491
Zero-point vibrational energy (Hartree): 0.251463
Internal energy at 0 K (Hartree): -353.56539
Internal energy at 298.15 K (Hartree): -353.554423
Enthalpy at 298.15 K (Hartree): -353.553479
Free energy at 298.15 K (Hartree): -353.602201
Heat capacity at 298.15 K (cal/mol K): 40.536
Atomization energy at 0 K (kcal/mol): -2472.089275752
Atomization energy at 298.15 K (kcal/mol): -2489.2039562181
Atomization enthalpy at 298.15 K (kcal/mol): -2504.616832276
Atomization free energy at 298.15 K (kcal/mol): -2292.705787958