Molecule SMILES: CC(C)(C1CC1)C2CC2
Rotational constants A, B, C (GHz): 2.66231, 1.1272, 1.04468
Dipole moment mu (Debye): 0.0214
Isotropic polarizability alpha (Bohr^3): 92.07
HOMO energy (Hartree): -0.2637
LUMO energy (Hartree): 0.0861
HOMO-LUMO gap (Hartree): 0.3498
Electronic spatial extent r2 (Bohr^2): 1346.5172
Zero-point vibrational energy (Hartree): 0.228156
Internal energy at 0 K (Hartree): -352.331559
Internal energy at 298.15 K (Hartree): -352.321522
Enthalpy at 298.15 K (Hartree): -352.320578
Free energy at 298.15 K (Hartree): -352.366311
Heat capacity at 298.15 K (cal/mol K): 39.308
Atomization energy at 0 K (kcal/mol): -2325.7008386871
Atomization energy at 298.15 K (kcal/mol): -2341.6219970351
Atomization enthalpy at 298.15 K (kcal/mol): -2355.848881083
Atomization free energy at 298.15 K (kcal/mol): -2158.3962716341