Molecule SMILES: OC1CCC23CC(C2)C13
Rotational constants A, B, C (GHz): 2.7023, 1.73687, 1.34667
Dipole moment mu (Debye): 1.5902
Isotropic polarizability alpha (Bohr^3): 82.5
HOMO energy (Hartree): -0.2555
LUMO energy (Hartree): 0.0698
HOMO-LUMO gap (Hartree): 0.3253
Electronic spatial extent r2 (Bohr^2): 1027.2506
Zero-point vibrational energy (Hartree): 0.185218
Internal energy at 0 K (Hartree): -387.025973
Internal energy at 298.15 K (Hartree): -387.018538
Enthalpy at 298.15 K (Hartree): -387.017594
Free energy at 298.15 K (Hartree): -387.057469
Heat capacity at 298.15 K (cal/mol K): 31.138
Atomization energy at 0 K (kcal/mol): -1997.9522604781
Atomization energy at 298.15 K (kcal/mol): -2011.9513587591
Atomization enthalpy at 298.15 K (kcal/mol): -2023.806258787
Atomization free energy at 298.15 K (kcal/mol): -1855.090423993