Molecule SMILES: CC1OC2C(O)CC12
Rotational constants A, B, C (GHz): 3.28068, 1.84933, 1.76677
Dipole moment mu (Debye): 2.5764
Isotropic polarizability alpha (Bohr^3): 66.77
HOMO energy (Hartree): -0.244
LUMO energy (Hartree): 0.0651
HOMO-LUMO gap (Hartree): 0.3092
Electronic spatial extent r2 (Bohr^2): 856.1921
Zero-point vibrational energy (Hartree): 0.154257
Internal energy at 0 K (Hartree): -384.908738
Internal energy at 298.15 K (Hartree): -384.901385
Enthalpy at 298.15 K (Hartree): -384.900441
Free energy at 298.15 K (Hartree): -384.940544
Heat capacity at 298.15 K (cal/mol K): 28.63
Atomization energy at 0 K (kcal/mol): -1691.9010609621
Atomization energy at 298.15 K (kcal/mol): -1703.284701731
Atomization enthalpy at 298.15 K (kcal/mol): -1713.361241253
Atomization free energy at 298.15 K (kcal/mol): -1571.475808772