Molecule SMILES: O=C1OC2CC(C2)C1=O
Rotational constants A, B, C (GHz): 2.68637, 1.88213, 1.33595
Dipole moment mu (Debye): 5.7208
Isotropic polarizability alpha (Bohr^3): 65.48
HOMO energy (Hartree): -0.2566
LUMO energy (Hartree): -0.0748
HOMO-LUMO gap (Hartree): 0.1818
Electronic spatial extent r2 (Bohr^2): 933.3268
Zero-point vibrational energy (Hartree): 0.113933
Internal energy at 0 K (Hartree): -457.794715
Internal energy at 298.15 K (Hartree): -457.787888
Enthalpy at 298.15 K (Hartree): -457.786944
Free energy at 298.15 K (Hartree): -457.8261
Heat capacity at 298.15 K (cal/mol K): 26.619
Atomization energy at 0 K (kcal/mol): -1580.5119383721
Atomization energy at 298.15 K (kcal/mol): -1589.5599906431
Atomization enthalpy at 298.15 K (kcal/mol): -1597.856914641
Atomization free energy at 298.15 K (kcal/mol): -1477.1812863601