Molecule SMILES: CC(C)C(C)C1CC1
Rotational constants A, B, C (GHz): 3.00116, 1.43215, 1.05113
Dipole moment mu (Debye): 0.1181
Isotropic polarizability alpha (Bohr^3): 85.09
HOMO energy (Hartree): -0.2696
LUMO energy (Hartree): 0.0903
HOMO-LUMO gap (Hartree): 0.3599
Electronic spatial extent r2 (Bohr^2): 1224.1731
Zero-point vibrational energy (Hartree): 0.222236
Internal energy at 0 K (Hartree): -314.268593
Internal energy at 298.15 K (Hartree): -314.258771
Enthalpy at 298.15 K (Hartree): -314.257827
Free energy at 298.15 K (Hartree): -314.302859
Heat capacity at 298.15 K (cal/mol K): 37.192
Atomization energy at 0 K (kcal/mol): -2190.037157941
Atomization energy at 298.15 K (kcal/mol): -2205.2040504711
Atomization enthalpy at 298.15 K (kcal/mol): -2218.838566023
Atomization free energy at 298.15 K (kcal/mol): -2031.5547399191