Molecule SMILES: CCCC(C)CC1CC1
Rotational constants A, B, C (GHz): 4.54757, 0.59484, 0.55268
Dipole moment mu (Debye): 0.1504
Isotropic polarizability alpha (Bohr^3): 97.23
HOMO energy (Hartree): -0.2683
LUMO energy (Hartree): 0.0892
HOMO-LUMO gap (Hartree): 0.3575
Electronic spatial extent r2 (Bohr^2): 2142.3135
Zero-point vibrational energy (Hartree): 0.250856
Internal energy at 0 K (Hartree): -353.557382
Internal energy at 298.15 K (Hartree): -353.546073
Enthalpy at 298.15 K (Hartree): -353.545129
Free energy at 298.15 K (Hartree): -353.594756
Heat capacity at 298.15 K (cal/mol K): 41.5
Atomization energy at 0 K (kcal/mol): -2467.0641836801
Atomization energy at 298.15 K (kcal/mol): -2483.9642560681
Atomization enthalpy at 298.15 K (kcal/mol): -2499.377132126
Atomization free energy at 298.15 K (kcal/mol): -2288.0339834531