Molecule SMILES: CCC(C(C)C)C1CC1
Rotational constants A, B, C (GHz): 1.68067, 1.3198, 0.90278
Dipole moment mu (Debye): 0.1076
Isotropic polarizability alpha (Bohr^3): 95.69
HOMO energy (Hartree): -0.2677
LUMO energy (Hartree): 0.0812
HOMO-LUMO gap (Hartree): 0.3489
Electronic spatial extent r2 (Bohr^2): 1500.0078
Zero-point vibrational energy (Hartree): 0.250909
Internal energy at 0 K (Hartree): -353.554615
Internal energy at 298.15 K (Hartree): -353.543468
Enthalpy at 298.15 K (Hartree): -353.542524
Free energy at 298.15 K (Hartree): -353.590816
Heat capacity at 298.15 K (cal/mol K): 42.054
Atomization energy at 0 K (kcal/mol): -2465.3278662771
Atomization energy at 298.15 K (kcal/mol): -2482.3295951231
Atomization enthalpy at 298.15 K (kcal/mol): -2497.742471181
Atomization free energy at 298.15 K (kcal/mol): -2285.5615979931