Molecule SMILES: O=CCOC1C2CCC12
Rotational constants A, B, C (GHz): 4.18297, 0.83004, 0.79884
Dipole moment mu (Debye): 2.937
Isotropic polarizability alpha (Bohr^3): 76.11
HOMO energy (Hartree): -0.2537
LUMO energy (Hartree): -0.0277
HOMO-LUMO gap (Hartree): 0.226
Electronic spatial extent r2 (Bohr^2): 1472.5782
Zero-point vibrational energy (Hartree): 0.157545
Internal energy at 0 K (Hartree): -422.987023
Internal energy at 298.15 K (Hartree): -422.978111
Enthalpy at 298.15 K (Hartree): -422.977166
Free energy at 298.15 K (Hartree): -423.022349
Heat capacity at 298.15 K (cal/mol K): 31.813
Atomization energy at 0 K (kcal/mol): -1837.1775520791
Atomization energy at 298.15 K (kcal/mol): -1848.47208657
Atomization enthalpy at 298.15 K (kcal/mol): -1859.140367079
Atomization free energy at 298.15 K (kcal/mol): -1709.834013164