Molecule SMILES: OCCC1C2CC(=O)C12
Rotational constants A, B, C (GHz): 2.81005, 1.00873, 0.87591
Dipole moment mu (Debye): 3.0846
Isotropic polarizability alpha (Bohr^3): 76.11
HOMO energy (Hartree): -0.2395
LUMO energy (Hartree): -0.0102
HOMO-LUMO gap (Hartree): 0.2293
Electronic spatial extent r2 (Bohr^2): 1371.7645
Zero-point vibrational energy (Hartree): 0.158485
Internal energy at 0 K (Hartree): -423.008293
Internal energy at 298.15 K (Hartree): -422.999386
Enthalpy at 298.15 K (Hartree): -422.998441
Free energy at 298.15 K (Hartree): -423.042823
Heat capacity at 298.15 K (cal/mol K): 32.887
Atomization energy at 0 K (kcal/mol): -1850.5246685091
Atomization energy at 298.15 K (kcal/mol): -1861.8223405451
Atomization enthalpy at 298.15 K (kcal/mol): -1872.490621054
Atomization free energy at 298.15 K (kcal/mol): -1722.6816324301