Molecule SMILES: C1COC(=O)C(=O)CO1
Rotational constants A, B, C (GHz): 2.38462, 1.75593, 1.13135
Dipole moment mu (Debye): 4.6128
Isotropic polarizability alpha (Bohr^3): 62.47
HOMO energy (Hartree): -0.2556
LUMO energy (Hartree): -0.0825
HOMO-LUMO gap (Hartree): 0.1731
Electronic spatial extent r2 (Bohr^2): 1030.4836
Zero-point vibrational energy (Hartree): 0.112095
Internal energy at 0 K (Hartree): -494.911892
Internal energy at 298.15 K (Hartree): -494.90382
Enthalpy at 298.15 K (Hartree): -494.902876
Free energy at 298.15 K (Hartree): -494.945488
Heat capacity at 298.15 K (cal/mol K): 28.627
Atomization energy at 0 K (kcal/mol): -1517.3657077021
Atomization energy at 298.15 K (kcal/mol): -1525.631883759
Atomization enthalpy at 298.15 K (kcal/mol): -1533.928807757
Atomization free energy at 298.15 K (kcal/mol): -1415.1664544171