Molecule SMILES: COC12CC3C(CC13)C2
Rotational constants A, B, C (GHz): 3.36498, 1.42277, 1.35071
Dipole moment mu (Debye): 1.0315
Isotropic polarizability alpha (Bohr^3): 81.81
HOMO energy (Hartree): -0.2381
LUMO energy (Hartree): 0.0918
HOMO-LUMO gap (Hartree): 0.3299
Electronic spatial extent r2 (Bohr^2): 1063.8287
Zero-point vibrational energy (Hartree): 0.184417
Internal energy at 0 K (Hartree): -387.049987
Internal energy at 298.15 K (Hartree): -387.042432
Enthalpy at 298.15 K (Hartree): -387.041488
Free energy at 298.15 K (Hartree): -387.081903
Heat capacity at 298.15 K (cal/mol K): 30.863
Atomization energy at 0 K (kcal/mol): -2013.021261604
Atomization energy at 298.15 K (kcal/mol): -2026.945058805
Atomization enthalpy at 298.15 K (kcal/mol): -2038.799958833
Atomization free energy at 298.15 K (kcal/mol): -1870.4229788991