Molecule SMILES: CC1(C)C2CC1C2
Rotational constants A, B, C (GHz): 4.11966, 2.81542, 2.13361
Dipole moment mu (Debye): 0.1122
Isotropic polarizability alpha (Bohr^3): 71.5
HOMO energy (Hartree): -0.2809
LUMO energy (Hartree): 0.0939
HOMO-LUMO gap (Hartree): 0.3748
Electronic spatial extent r2 (Bohr^2): 710.3744
Zero-point vibrational energy (Hartree): 0.172378
Internal energy at 0 K (Hartree): -273.732431
Internal energy at 298.15 K (Hartree): -273.725484
Enthalpy at 298.15 K (Hartree): -273.72454
Free energy at 298.15 K (Hartree): -273.76293
Heat capacity at 298.15 K (cal/mol K): 27.483
Atomization energy at 0 K (kcal/mol): -1758.123968259
Atomization energy at 298.15 K (kcal/mol): -1770.651557935
Atomization enthalpy at 298.15 K (kcal/mol): -1781.321720971
Atomization free energy at 298.15 K (kcal/mol): -1633.146765783