Molecule SMILES: O=C1CC2OC2CO1
Rotational constants A, B, C (GHz): 4.35349, 1.87335, 1.42505
Dipole moment mu (Debye): 2.9421
Isotropic polarizability alpha (Bohr^3): 56.54
HOMO energy (Hartree): -0.2652
LUMO energy (Hartree): 0.0066
HOMO-LUMO gap (Hartree): 0.2717
Electronic spatial extent r2 (Bohr^2): 823.5368
Zero-point vibrational energy (Hartree): 0.108239
Internal energy at 0 K (Hartree): -419.691096
Internal energy at 298.15 K (Hartree): -419.684689
Enthalpy at 298.15 K (Hartree): -419.683745
Free energy at 298.15 K (Hartree): -419.72196
Heat capacity at 298.15 K (cal/mol K): 24.077
Atomization energy at 0 K (kcal/mol): -1419.3381342491
Atomization energy at 298.15 K (kcal/mol): -1427.760560047
Atomization enthalpy at 298.15 K (kcal/mol): -1435.465115549
Atomization free energy at 298.15 K (kcal/mol): -1324.807668453