Molecule SMILES: OCC12CC(C1)C21CO1
Rotational constants A, B, C (GHz): 2.78395, 1.34844, 1.1506
Dipole moment mu (Debye): 1.0259
Isotropic polarizability alpha (Bohr^3): 75.78
HOMO energy (Hartree): -0.2526
LUMO energy (Hartree): 0.0683
HOMO-LUMO gap (Hartree): 0.3209
Electronic spatial extent r2 (Bohr^2): 1130.2885
Zero-point vibrational energy (Hartree): 0.158877
Internal energy at 0 K (Hartree): -422.941989
Internal energy at 298.15 K (Hartree): -422.933728
Enthalpy at 298.15 K (Hartree): -422.932784
Free energy at 298.15 K (Hartree): -422.974907
Heat capacity at 298.15 K (cal/mol K): 31.921
Atomization energy at 0 K (kcal/mol): -1808.918311773
Atomization energy at 298.15 K (kcal/mol): -1820.621354623
Atomization enthalpy at 298.15 K (kcal/mol): -1831.290262641
Atomization free energy at 298.15 K (kcal/mol): -1680.063731186