Molecule SMILES: CC12OC1CCC2(C)O
Rotational constants A, B, C (GHz): 2.06688, 1.87031, 1.41499
Dipole moment mu (Debye): 1.6868
Isotropic polarizability alpha (Bohr^3): 77.23
HOMO energy (Hartree): -0.2508
LUMO energy (Hartree): 0.0683
HOMO-LUMO gap (Hartree): 0.3191
Electronic spatial extent r2 (Bohr^2): 1050.6928
Zero-point vibrational energy (Hartree): 0.181023
Internal energy at 0 K (Hartree): -424.236621
Internal energy at 298.15 K (Hartree): -424.227403
Enthalpy at 298.15 K (Hartree): -424.226459
Free energy at 298.15 K (Hartree): -424.269665
Heat capacity at 298.15 K (cal/mol K): 36.09
Atomization energy at 0 K (kcal/mol): -1993.4599235471
Atomization energy at 298.15 K (kcal/mol): -2006.339545772
Atomization enthalpy at 298.15 K (kcal/mol): -2018.1944458
Atomization free energy at 298.15 K (kcal/mol): -1851.313447322