Molecule SMILES: CC(C)C1(CC1)C(C)C
Rotational constants A, B, C (GHz): 2.16531, 1.16687, 1.09064
Dipole moment mu (Debye): 0.2326
Isotropic polarizability alpha (Bohr^3): 94.92
HOMO energy (Hartree): -0.2597
LUMO energy (Hartree): 0.0784
HOMO-LUMO gap (Hartree): 0.3381
Electronic spatial extent r2 (Bohr^2): 1392.7985
Zero-point vibrational energy (Hartree): 0.25049
Internal energy at 0 K (Hartree): -353.554388
Internal energy at 298.15 K (Hartree): -353.543396
Enthalpy at 298.15 K (Hartree): -353.542452
Free energy at 298.15 K (Hartree): -353.589461
Heat capacity at 298.15 K (cal/mol K): 42.85
Atomization energy at 0 K (kcal/mol): -2465.1854217341
Atomization energy at 298.15 K (kcal/mol): -2482.2844144751
Atomization enthalpy at 298.15 K (kcal/mol): -2497.697290533
Atomization free energy at 298.15 K (kcal/mol): -2284.711323298