Molecule SMILES: CCC12CC3OC1CC23
Rotational constants A, B, C (GHz): 2.97477, 1.48289, 1.34054
Dipole moment mu (Debye): 1.709
Isotropic polarizability alpha (Bohr^3): 81.38
HOMO energy (Hartree): -0.236
LUMO energy (Hartree): 0.0855
HOMO-LUMO gap (Hartree): 0.3215
Electronic spatial extent r2 (Bohr^2): 1073.5686
Zero-point vibrational energy (Hartree): 0.184058
Internal energy at 0 K (Hartree): -387.054797
Internal energy at 298.15 K (Hartree): -387.047149
Enthalpy at 298.15 K (Hartree): -387.046205
Free energy at 298.15 K (Hartree): -387.086847
Heat capacity at 298.15 K (cal/mol K): 31.175
Atomization energy at 0 K (kcal/mol): -2016.0395798941
Atomization energy at 298.15 K (kcal/mol): -2029.9050187581
Atomization enthalpy at 298.15 K (kcal/mol): -2041.759918786
Atomization free energy at 298.15 K (kcal/mol): -1873.525383395