Molecule SMILES: CC1(C)C2CC1C21CC1
Rotational constants A, B, C (GHz): 3.01007, 1.46708, 1.14897
Dipole moment mu (Debye): 0.0735
Isotropic polarizability alpha (Bohr^3): 90.98
HOMO energy (Hartree): -0.2616
LUMO energy (Hartree): 0.098
HOMO-LUMO gap (Hartree): 0.3596
Electronic spatial extent r2 (Bohr^2): 1169.9771
Zero-point vibrational energy (Hartree): 0.205313
Internal energy at 0 K (Hartree): -351.084402
Internal energy at 298.15 K (Hartree): -351.075593
Enthalpy at 298.15 K (Hartree): -351.074649
Free energy at 298.15 K (Hartree): -351.117112
Heat capacity at 298.15 K (cal/mol K): 35.785
Atomization energy at 0 K (kcal/mol): -2170.9502166881
Atomization energy at 298.15 K (kcal/mol): -2185.8648506001
Atomization enthalpy at 298.15 K (kcal/mol): -2198.905742638
Atomization free energy at 298.15 K (kcal/mol): -2015.7352380291