Molecule SMILES: CC(C)C1CC1
Rotational constants A, B, C (GHz): 5.6833, 2.57368, 1.96324
Dipole moment mu (Debye): 0.0271
Isotropic polarizability alpha (Bohr^3): 63.63
HOMO energy (Hartree): -0.2725
LUMO energy (Hartree): 0.0939
HOMO-LUMO gap (Hartree): 0.3665
Electronic spatial extent r2 (Bohr^2): 699.4861
Zero-point vibrational energy (Hartree): 0.165637
Internal energy at 0 K (Hartree): -235.695309
Internal energy at 298.15 K (Hartree): -235.68805
Enthalpy at 298.15 K (Hartree): -235.687106
Free energy at 298.15 K (Hartree): -235.725942
Heat capacity at 298.15 K (cal/mol K): 26.909
Atomization energy at 0 K (kcal/mol): -1638.677630109
Atomization energy at 298.15 K (kcal/mol): -1650.120256724
Atomization enthalpy at 298.15 K (kcal/mol): -1660.198051264
Atomization free energy at 298.15 K (kcal/mol): -1522.911632244