Molecule SMILES: CCCC(C)(C)C1CC1
Rotational constants A, B, C (GHz): 2.77573, 0.87388, 0.80493
Dipole moment mu (Debye): 0.0867
Isotropic polarizability alpha (Bohr^3): 96.04
HOMO energy (Hartree): -0.2691
LUMO energy (Hartree): 0.0811
HOMO-LUMO gap (Hartree): 0.3501
Electronic spatial extent r2 (Bohr^2): 1649.1963
Zero-point vibrational energy (Hartree): 0.250234
Internal energy at 0 K (Hartree): -353.555418
Internal energy at 298.15 K (Hartree): -353.544107
Enthalpy at 298.15 K (Hartree): -353.543162
Free energy at 298.15 K (Hartree): -353.59206
Heat capacity at 298.15 K (cal/mol K): 42.599
Atomization energy at 0 K (kcal/mol): -2465.831756004
Atomization energy at 298.15 K (kcal/mol): -2482.7305733741
Atomization enthalpy at 298.15 K (kcal/mol): -2498.142821923
Atomization free energy at 298.15 K (kcal/mol): -2286.3422191891