Molecule SMILES: CCC1CC(C)C11CO1
Rotational constants A, B, C (GHz): 2.41876, 1.19329, 0.91477
Dipole moment mu (Debye): 1.7504
Isotropic polarizability alpha (Bohr^3): 85.85
HOMO energy (Hartree): -0.2511
LUMO energy (Hartree): 0.0743
HOMO-LUMO gap (Hartree): 0.3254
Electronic spatial extent r2 (Bohr^2): 1398.1932
Zero-point vibrational energy (Hartree): 0.204412
Internal energy at 0 K (Hartree): -388.271595
Internal energy at 298.15 K (Hartree): -388.261792
Enthalpy at 298.15 K (Hartree): -388.260848
Free energy at 298.15 K (Hartree): -388.306307
Heat capacity at 298.15 K (cal/mol K): 36.9
Atomization energy at 0 K (kcal/mol): -2151.7396561621
Atomization energy at 298.15 K (kcal/mol): -2166.0299186191
Atomization enthalpy at 298.15 K (kcal/mol): -2179.070810657
Atomization free energy at 298.15 K (kcal/mol): -1997.5249268491