Molecule SMILES: O=C1CCC2OC2CO1
Rotational constants A, B, C (GHz): 3.26792, 1.36507, 1.04775
Dipole moment mu (Debye): 2.6941
Isotropic polarizability alpha (Bohr^3): 67.72
HOMO energy (Hartree): -0.2676
LUMO energy (Hartree): 0.0046
HOMO-LUMO gap (Hartree): 0.2722
Electronic spatial extent r2 (Bohr^2): 1103.7257
Zero-point vibrational energy (Hartree): 0.137107
Internal energy at 0 K (Hartree): -458.972652
Internal energy at 298.15 K (Hartree): -458.965056
Enthalpy at 298.15 K (Hartree): -458.964112
Free energy at 298.15 K (Hartree): -459.005306
Heat capacity at 298.15 K (cal/mol K): 28.897
Atomization energy at 0 K (kcal/mol): -1691.8263873911
Atomization energy at 298.15 K (kcal/mol): -1702.168990729
Atomization enthalpy at 298.15 K (kcal/mol): -1711.651906737
Atomization free energy at 298.15 K (kcal/mol): -1575.9210825281