Molecule SMILES: OC(C=O)C1COC1=O
Rotational constants A, B, C (GHz): 2.987, 1.17841, 0.88252
Dipole moment mu (Debye): 2.0033
Isotropic polarizability alpha (Bohr^3): 61.69
HOMO energy (Hartree): -0.2819
LUMO energy (Hartree): -0.0527
HOMO-LUMO gap (Hartree): 0.2292
Electronic spatial extent r2 (Bohr^2): 1224.0233
Zero-point vibrational energy (Hartree): 0.111095
Internal energy at 0 K (Hartree): -494.925107
Internal energy at 298.15 K (Hartree): -494.916699
Enthalpy at 298.15 K (Hartree): -494.915755
Free energy at 298.15 K (Hartree): -494.959054
Heat capacity at 298.15 K (cal/mol K): 29.62
Atomization energy at 0 K (kcal/mol): -1525.6582391371
Atomization energy at 298.15 K (kcal/mol): -1533.71357217
Atomization enthalpy at 298.15 K (kcal/mol): -1542.010496168
Atomization free energy at 298.15 K (kcal/mol): -1423.679241511