Molecule SMILES: CCC12CC3OCC1C23
Rotational constants A, B, C (GHz): 3.46993, 1.25289, 1.18028
Dipole moment mu (Debye): 1.7601
Isotropic polarizability alpha (Bohr^3): 81.31
HOMO energy (Hartree): -0.235
LUMO energy (Hartree): 0.0848
HOMO-LUMO gap (Hartree): 0.3198
Electronic spatial extent r2 (Bohr^2): 1159.753
Zero-point vibrational energy (Hartree): 0.184044
Internal energy at 0 K (Hartree): -387.069973
Internal energy at 298.15 K (Hartree): -387.062009
Enthalpy at 298.15 K (Hartree): -387.061064
Free energy at 298.15 K (Hartree): -387.102459
Heat capacity at 298.15 K (cal/mol K): 31.636
Atomization energy at 0 K (kcal/mol): -2025.5626564781
Atomization energy at 298.15 K (kcal/mol): -2039.2298024981
Atomization enthalpy at 298.15 K (kcal/mol): -2051.084075017
Atomization free energy at 298.15 K (kcal/mol): -1883.3220539031