Molecule SMILES: O=C1CCC2COCC12
Rotational constants A, B, C (GHz): 2.53935, 1.73564, 1.26933
Dipole moment mu (Debye): 3.0408
Isotropic polarizability alpha (Bohr^3): 73.81
HOMO energy (Hartree): -0.2381
LUMO energy (Hartree): -0.0188
HOMO-LUMO gap (Hartree): 0.2193
Electronic spatial extent r2 (Bohr^2): 1028.7353
Zero-point vibrational energy (Hartree): 0.161958
Internal energy at 0 K (Hartree): -423.06596
Internal energy at 298.15 K (Hartree): -423.058501
Enthalpy at 298.15 K (Hartree): -423.057557
Free energy at 298.15 K (Hartree): -423.098491
Heat capacity at 298.15 K (cal/mol K): 28.971
Atomization energy at 0 K (kcal/mol): -1886.7112300121
Atomization energy at 298.15 K (kcal/mol): -1898.91753508
Atomization enthalpy at 298.15 K (kcal/mol): -1909.586443098
Atomization free energy at 298.15 K (kcal/mol): -1757.6138034421