Molecule SMILES: CC1OC(CO)C1C=O
Rotational constants A, B, C (GHz): 2.07732, 1.26551, 0.91761
Dipole moment mu (Debye): 2.0802
Isotropic polarizability alpha (Bohr^3): 72.35
HOMO energy (Hartree): -0.2518
LUMO energy (Hartree): -0.0402
HOMO-LUMO gap (Hartree): 0.2116
Electronic spatial extent r2 (Bohr^2): 1306.6769
Zero-point vibrational energy (Hartree): 0.157134
Internal energy at 0 K (Hartree): -460.146137
Internal energy at 298.15 K (Hartree): -460.136479
Enthalpy at 298.15 K (Hartree): -460.135535
Free energy at 298.15 K (Hartree): -460.182198
Heat capacity at 298.15 K (cal/mol K): 34.218
Atomization energy at 0 K (kcal/mol): -1800.3471663421
Atomization energy at 298.15 K (kcal/mol): -1811.17295161
Atomization enthalpy at 298.15 K (kcal/mol): -1821.841859628
Atomization free energy at 298.15 K (kcal/mol): -1673.20882287