Molecule SMILES: OCC12CC(CO)(C1)C2
Rotational constants A, B, C (GHz): 4.39345, 0.87801, 0.87007
Dipole moment mu (Debye): 0.8856
Isotropic polarizability alpha (Bohr^3): 80.3
HOMO energy (Hartree): -0.2614
LUMO energy (Hartree): 0.0742
HOMO-LUMO gap (Hartree): 0.3356
Electronic spatial extent r2 (Bohr^2): 1416.7979
Zero-point vibrational energy (Hartree): 0.181808
Internal energy at 0 K (Hartree): -424.166224
Internal energy at 298.15 K (Hartree): -424.15679
Enthalpy at 298.15 K (Hartree): -424.155846
Free energy at 298.15 K (Hartree): -424.200629
Heat capacity at 298.15 K (cal/mol K): 35.298
Atomization energy at 0 K (kcal/mol): -1949.2851724741
Atomization energy at 298.15 K (kcal/mol): -1962.029252755
Atomization enthalpy at 298.15 K (kcal/mol): -1973.884152783
Atomization free energy at 298.15 K (kcal/mol): -1807.992735998