Molecule SMILES: CC(C)C1CCC1(C)C
Rotational constants A, B, C (GHz): 2.20208, 1.24073, 0.9987
Dipole moment mu (Debye): 0.0617
Isotropic polarizability alpha (Bohr^3): 95.72
HOMO energy (Hartree): -0.2735
LUMO energy (Hartree): 0.0759
HOMO-LUMO gap (Hartree): 0.3495
Electronic spatial extent r2 (Bohr^2): 1404.0459
Zero-point vibrational energy (Hartree): 0.25051
Internal energy at 0 K (Hartree): -353.566089
Internal energy at 298.15 K (Hartree): -353.555228
Enthalpy at 298.15 K (Hartree): -353.554284
Free energy at 298.15 K (Hartree): -353.601004
Heat capacity at 298.15 K (cal/mol K): 42.178
Atomization energy at 0 K (kcal/mol): -2472.527904543
Atomization energy at 298.15 K (kcal/mol): -2489.7091009631
Atomization enthalpy at 298.15 K (kcal/mol): -2505.121977021
Atomization free energy at 298.15 K (kcal/mol): -2291.954659685