Molecule SMILES: CC(O)CC1C2COC12
Rotational constants A, B, C (GHz): 3.6303, 0.89032, 0.81764
Dipole moment mu (Debye): 1.9475
Isotropic polarizability alpha (Bohr^3): 78.7
HOMO energy (Hartree): -0.2325
LUMO energy (Hartree): 0.0711
HOMO-LUMO gap (Hartree): 0.3037
Electronic spatial extent r2 (Bohr^2): 1480.9544
Zero-point vibrational energy (Hartree): 0.181464
Internal energy at 0 K (Hartree): -424.177903
Internal energy at 298.15 K (Hartree): -424.168668
Enthalpy at 298.15 K (Hartree): -424.167724
Free energy at 298.15 K (Hartree): -424.212464
Heat capacity at 298.15 K (cal/mol K): 34.79
Atomization energy at 0 K (kcal/mol): -1956.6138500851
Atomization energy at 298.15 K (kcal/mol): -1969.4828046571
Atomization enthalpy at 298.15 K (kcal/mol): -1981.337704685
Atomization free energy at 298.15 K (kcal/mol): -1815.419305013