Molecule SMILES: CC12OCC3CC1C23C
Rotational constants A, B, C (GHz): 2.16748, 1.93475, 1.54776
Dipole moment mu (Debye): 1.5854
Isotropic polarizability alpha (Bohr^3): 81.85
HOMO energy (Hartree): -0.2182
LUMO energy (Hartree): 0.0887
HOMO-LUMO gap (Hartree): 0.3069
Electronic spatial extent r2 (Bohr^2): 1013.7657
Zero-point vibrational energy (Hartree): 0.182957
Internal energy at 0 K (Hartree): -387.075547
Internal energy at 298.15 K (Hartree): -387.067267
Enthalpy at 298.15 K (Hartree): -387.066323
Free energy at 298.15 K (Hartree): -387.107696
Heat capacity at 298.15 K (cal/mol K): 32.968
Atomization energy at 0 K (kcal/mol): -2029.060391644
Atomization energy at 298.15 K (kcal/mol): -2042.52924482
Atomization enthalpy at 298.15 K (kcal/mol): -2054.384144848
Atomization free energy at 298.15 K (kcal/mol): -1886.608318536