Molecule SMILES: CC1CCC(CC1)(C)C
Rotational constants A, B, C (GHz): 2.92233, 1.07226, 0.98823
Dipole moment mu (Debye): 0.0646
Isotropic polarizability alpha (Bohr^3): 95.53
HOMO energy (Hartree): -0.2823
LUMO energy (Hartree): 0.0764
HOMO-LUMO gap (Hartree): 0.3588
Electronic spatial extent r2 (Bohr^2): 1418.8991
Zero-point vibrational energy (Hartree): 0.253052
Internal energy at 0 K (Hartree): -353.597915
Internal energy at 298.15 K (Hartree): -353.587988
Enthalpy at 298.15 K (Hartree): -353.587043
Free energy at 298.15 K (Hartree): -353.631557
Heat capacity at 298.15 K (cal/mol K): 40.151
Atomization energy at 0 K (kcal/mol): -2492.499005977
Atomization energy at 298.15 K (kcal/mol): -2510.2662958031
Atomization enthalpy at 298.15 K (kcal/mol): -2525.678544352
Atomization free energy at 298.15 K (kcal/mol): -2311.126942162