Molecule SMILES: CC1OCC2C(O)C12
Rotational constants A, B, C (GHz): 2.87741, 2.22215, 1.8399
Dipole moment mu (Debye): 2.1278
Isotropic polarizability alpha (Bohr^3): 66.65
HOMO energy (Hartree): -0.236
LUMO energy (Hartree): 0.0732
HOMO-LUMO gap (Hartree): 0.3092
Electronic spatial extent r2 (Bohr^2): 822.4282
Zero-point vibrational energy (Hartree): 0.155215
Internal energy at 0 K (Hartree): -384.93091
Internal energy at 298.15 K (Hartree): -384.923759
Enthalpy at 298.15 K (Hartree): -384.922815
Free energy at 298.15 K (Hartree): -384.96183
Heat capacity at 298.15 K (cal/mol K): 28.45
Atomization energy at 0 K (kcal/mol): -1705.81419051
Atomization energy at 298.15 K (kcal/mol): -1717.324588097
Atomization enthalpy at 298.15 K (kcal/mol): -1727.401127619
Atomization free energy at 298.15 K (kcal/mol): -1584.832965346