Molecule SMILES: CC1(C)C2C1C1CCC21
Rotational constants A, B, C (GHz): 3.07083, 1.39367, 1.24623
Dipole moment mu (Debye): 0.1946
Isotropic polarizability alpha (Bohr^3): 89.33
HOMO energy (Hartree): -0.2269
LUMO energy (Hartree): 0.0822
HOMO-LUMO gap (Hartree): 0.3091
Electronic spatial extent r2 (Bohr^2): 1147.6689
Zero-point vibrational energy (Hartree): 0.206535
Internal energy at 0 K (Hartree): -351.097344
Internal energy at 298.15 K (Hartree): -351.088908
Enthalpy at 298.15 K (Hartree): -351.087964
Free energy at 298.15 K (Hartree): -351.129603
Heat capacity at 298.15 K (cal/mol K): 34.723
Atomization energy at 0 K (kcal/mol): -2179.0714381661
Atomization energy at 298.15 K (kcal/mol): -2194.2201329351
Atomization enthalpy at 298.15 K (kcal/mol): -2207.261024973
Atomization free energy at 298.15 K (kcal/mol): -2023.573452948