Molecule SMILES: CC1(O)COCCC1O
Rotational constants A, B, C (GHz): 2.14729, 1.68682, 1.3296
Dipole moment mu (Debye): 2.2979
Isotropic polarizability alpha (Bohr^3): 73.71
HOMO energy (Hartree): -0.2443
LUMO energy (Hartree): 0.0631
HOMO-LUMO gap (Hartree): 0.3073
Electronic spatial extent r2 (Bohr^2): 1076.0953
Zero-point vibrational energy (Hartree): 0.182645
Internal energy at 0 K (Hartree): -461.371932
Internal energy at 298.15 K (Hartree): -461.362902
Enthalpy at 298.15 K (Hartree): -461.361958
Free energy at 298.15 K (Hartree): -461.404741
Heat capacity at 298.15 K (cal/mol K): 35.808
Atomization energy at 0 K (kcal/mol): -1941.6929410831
Atomization energy at 298.15 K (kcal/mol): -1954.6899074911
Atomization enthalpy at 298.15 K (kcal/mol): -1966.5448075191
Atomization free energy at 298.15 K (kcal/mol): -1799.142976571