Molecule SMILES: CCC1(CC1C)C(C)C
Rotational constants A, B, C (GHz): 1.61406, 1.38344, 1.06054
Dipole moment mu (Debye): 0.0912
Isotropic polarizability alpha (Bohr^3): 95.78
HOMO energy (Hartree): -0.2532
LUMO energy (Hartree): 0.0822
HOMO-LUMO gap (Hartree): 0.3354
Electronic spatial extent r2 (Bohr^2): 1420.2571
Zero-point vibrational energy (Hartree): 0.250227
Internal energy at 0 K (Hartree): -353.557765
Internal energy at 298.15 K (Hartree): -353.546413
Enthalpy at 298.15 K (Hartree): -353.545469
Free energy at 298.15 K (Hartree): -353.593587
Heat capacity at 298.15 K (cal/mol K): 43.056
Atomization energy at 0 K (kcal/mol): -2467.3045196271
Atomization energy at 298.15 K (kcal/mol): -2484.1776091281
Atomization enthalpy at 298.15 K (kcal/mol): -2499.590485186
Atomization free energy at 298.15 K (kcal/mol): -2287.3004254321