Molecule SMILES: CC1CC(C)(C)C1(C)C
Rotational constants A, B, C (GHz): 2.00733, 1.37044, 1.26273
Dipole moment mu (Debye): 0.0558
Isotropic polarizability alpha (Bohr^3): 95.27
HOMO energy (Hartree): -0.2695
LUMO energy (Hartree): 0.0736
HOMO-LUMO gap (Hartree): 0.3432
Electronic spatial extent r2 (Bohr^2): 1283.9747
Zero-point vibrational energy (Hartree): 0.249861
Internal energy at 0 K (Hartree): -353.566688
Internal energy at 298.15 K (Hartree): -353.55581
Enthalpy at 298.15 K (Hartree): -353.554866
Free energy at 298.15 K (Hartree): -353.600937
Heat capacity at 298.15 K (cal/mol K): 43.255
Atomization energy at 0 K (kcal/mol): -2472.903782434
Atomization energy at 298.15 K (kcal/mol): -2490.0743112011
Atomization enthalpy at 298.15 K (kcal/mol): -2505.487187259
Atomization free energy at 298.15 K (kcal/mol): -2291.912616582