Molecule SMILES: CC1OC(=O)OCC1O
Rotational constants A, B, C (GHz): 2.43725, 1.58892, 1.16905
Dipole moment mu (Debye): 4.5461
Isotropic polarizability alpha (Bohr^3): 64.93
HOMO energy (Hartree): -0.2855
LUMO energy (Hartree): 0.0316
HOMO-LUMO gap (Hartree): 0.317
Electronic spatial extent r2 (Bohr^2): 1072.0809
Zero-point vibrational energy (Hartree): 0.135625
Internal energy at 0 K (Hartree): -496.144585
Internal energy at 298.15 K (Hartree): -496.136064
Enthalpy at 298.15 K (Hartree): -496.13512
Free energy at 298.15 K (Hartree): -496.178208
Heat capacity at 298.15 K (cal/mol K): 31.314
Atomization energy at 0 K (kcal/mol): -1663.0400395251
Atomization energy at 298.15 K (kcal/mol): -1672.801569529
Atomization enthalpy at 298.15 K (kcal/mol): -1682.284485537
Atomization free energy at 298.15 K (kcal/mol): -1547.486767211