Molecule SMILES: CC(C1CC1)C1(C)CC1
Rotational constants A, B, C (GHz): 2.60568, 1.18518, 0.95127
Dipole moment mu (Debye): 0.134
Isotropic polarizability alpha (Bohr^3): 92.31
HOMO energy (Hartree): -0.2586
LUMO energy (Hartree): 0.0894
HOMO-LUMO gap (Hartree): 0.348
Electronic spatial extent r2 (Bohr^2): 1378.1439
Zero-point vibrational energy (Hartree): 0.2281
Internal energy at 0 K (Hartree): -352.334696
Internal energy at 298.15 K (Hartree): -352.324644
Enthalpy at 298.15 K (Hartree): -352.3237
Free energy at 298.15 K (Hartree): -352.369521
Heat capacity at 298.15 K (cal/mol K): 39.204
Atomization energy at 0 K (kcal/mol): -2327.6693344201
Atomization energy at 298.15 K (kcal/mol): -2343.5810801331
Atomization enthalpy at 298.15 K (kcal/mol): -2357.807964181
Atomization free energy at 298.15 K (kcal/mol): -2160.4105755241