Molecule SMILES: O=C1CC2OC2C11CO1
Rotational constants A, B, C (GHz): 2.57738, 1.85994, 1.27933
Dipole moment mu (Debye): 2.2913
Isotropic polarizability alpha (Bohr^3): 65.04
HOMO energy (Hartree): -0.2525
LUMO energy (Hartree): -0.0432
HOMO-LUMO gap (Hartree): 0.2093
Electronic spatial extent r2 (Bohr^2): 959.7839
Zero-point vibrational energy (Hartree): 0.111972
Internal energy at 0 K (Hartree): -457.742744
Internal energy at 298.15 K (Hartree): -457.735544
Enthalpy at 298.15 K (Hartree): -457.7346
Free energy at 298.15 K (Hartree): -457.774659
Heat capacity at 298.15 K (cal/mol K): 27.465
Atomization energy at 0 K (kcal/mol): -1547.8996681331
Atomization energy at 298.15 K (kcal/mol): -1556.713659547
Atomization enthalpy at 298.15 K (kcal/mol): -1565.010583545
Atomization free energy at 298.15 K (kcal/mol): -1444.901595891