Molecule SMILES: CCCC1(C)CC1CC
Rotational constants A, B, C (GHz): 2.46056, 0.82681, 0.69826
Dipole moment mu (Debye): 0.0842
Isotropic polarizability alpha (Bohr^3): 97.48
HOMO energy (Hartree): -0.2536
LUMO energy (Hartree): 0.0865
HOMO-LUMO gap (Hartree): 0.3402
Electronic spatial extent r2 (Bohr^2): 1821.6858
Zero-point vibrational energy (Hartree): 0.250297
Internal energy at 0 K (Hartree): -353.562456
Internal energy at 298.15 K (Hartree): -353.550939
Enthalpy at 298.15 K (Hartree): -353.549995
Free energy at 298.15 K (Hartree): -353.599562
Heat capacity at 298.15 K (cal/mol K): 42.465
Atomization energy at 0 K (kcal/mol): -2470.248164346
Atomization energy at 298.15 K (kcal/mol): -2487.0177148621
Atomization enthalpy at 298.15 K (kcal/mol): -2502.43059092
Atomization free energy at 298.15 K (kcal/mol): -2291.049791707