Molecule SMILES: CCCC1(CC1)C(C)C
Rotational constants A, B, C (GHz): 2.13246, 0.99497, 0.86434
Dipole moment mu (Debye): 0.1074
Isotropic polarizability alpha (Bohr^3): 95.83
HOMO energy (Hartree): -0.2607
LUMO energy (Hartree): 0.086
HOMO-LUMO gap (Hartree): 0.3467
Electronic spatial extent r2 (Bohr^2): 1597.1908
Zero-point vibrational energy (Hartree): 0.250654
Internal energy at 0 K (Hartree): -353.557799
Internal energy at 298.15 K (Hartree): -353.546563
Enthalpy at 298.15 K (Hartree): -353.545618
Free energy at 298.15 K (Hartree): -353.594102
Heat capacity at 298.15 K (cal/mol K): 42.372
Atomization energy at 0 K (kcal/mol): -2467.325854933
Atomization energy at 298.15 K (kcal/mol): -2484.2717354781
Atomization enthalpy at 298.15 K (kcal/mol): -2499.683984027
Atomization free energy at 298.15 K (kcal/mol): -2287.6235925671