Molecule SMILES: OCC1C2CC(C=O)C12
Rotational constants A, B, C (GHz): 2.07342, 1.81411, 1.17091
Dipole moment mu (Debye): 4.2156
Isotropic polarizability alpha (Bohr^3): 75.37
HOMO energy (Hartree): -0.2427
LUMO energy (Hartree): -0.0378
HOMO-LUMO gap (Hartree): 0.2049
Electronic spatial extent r2 (Bohr^2): 1086.2889
Zero-point vibrational energy (Hartree): 0.159459
Internal energy at 0 K (Hartree): -422.997032
Internal energy at 298.15 K (Hartree): -422.988722
Enthalpy at 298.15 K (Hartree): -422.987778
Free energy at 298.15 K (Hartree): -423.029875
Heat capacity at 298.15 K (cal/mol K): 31.829
Atomization energy at 0 K (kcal/mol): -1843.4582896601
Atomization energy at 298.15 K (kcal/mol): -1855.1305845691
Atomization enthalpy at 298.15 K (kcal/mol): -1865.799492587
Atomization free energy at 298.15 K (kcal/mol): -1714.556645898