Molecule SMILES: CCC(C)(C)C1CC1C
Rotational constants A, B, C (GHz): 2.75851, 0.98997, 0.91794
Dipole moment mu (Debye): 0.0642
Isotropic polarizability alpha (Bohr^3): 96.11
HOMO energy (Hartree): -0.2594
LUMO energy (Hartree): 0.0745
HOMO-LUMO gap (Hartree): 0.3338
Electronic spatial extent r2 (Bohr^2): 1505.6751
Zero-point vibrational energy (Hartree): 0.250279
Internal energy at 0 K (Hartree): -353.551982
Internal energy at 298.15 K (Hartree): -353.540674
Enthalpy at 298.15 K (Hartree): -353.53973
Free energy at 298.15 K (Hartree): -353.588351
Heat capacity at 298.15 K (cal/mol K): 43.03
Atomization energy at 0 K (kcal/mol): -2463.6756350801
Atomization energy at 298.15 K (kcal/mol): -2480.5763349771
Atomization enthalpy at 298.15 K (kcal/mol): -2495.989211035
Atomization free energy at 298.15 K (kcal/mol): -2284.014788308