Molecule SMILES: CCCC1(C)CC(C)C1
Rotational constants A, B, C (GHz): 2.89903, 0.82916, 0.74917
Dipole moment mu (Debye): 0.1119
Isotropic polarizability alpha (Bohr^3): 96.68
HOMO energy (Hartree): -0.2723
LUMO energy (Hartree): 0.0811
HOMO-LUMO gap (Hartree): 0.3534
Electronic spatial extent r2 (Bohr^2): 1733.8155
Zero-point vibrational energy (Hartree): 0.250688
Internal energy at 0 K (Hartree): -353.566252
Internal energy at 298.15 K (Hartree): -353.555278
Enthalpy at 298.15 K (Hartree): -353.554333
Free energy at 298.15 K (Hartree): -353.602288
Heat capacity at 298.15 K (cal/mol K): 41.6
Atomization energy at 0 K (kcal/mol): -2472.6301885101
Atomization energy at 298.15 K (kcal/mol): -2489.7404764131
Atomization enthalpy at 298.15 K (kcal/mol): -2505.152724962
Atomization free energy at 298.15 K (kcal/mol): -2292.760381241