Molecule SMILES: CC1OC(CO)C1=O
Rotational constants A, B, C (GHz): 3.12893, 1.55767, 1.22132
Dipole moment mu (Debye): 1.8811
Isotropic polarizability alpha (Bohr^3): 61.75
HOMO energy (Hartree): -0.2544
LUMO energy (Hartree): -0.0381
HOMO-LUMO gap (Hartree): 0.2163
Electronic spatial extent r2 (Bohr^2): 1006.7976
Zero-point vibrational energy (Hartree): 0.128445
Internal energy at 0 K (Hartree): -420.870681
Internal energy at 298.15 K (Hartree): -420.862287
Enthalpy at 298.15 K (Hartree): -420.861343
Free energy at 298.15 K (Hartree): -420.904108
Heat capacity at 298.15 K (cal/mol K): 29.619
Atomization energy at 0 K (kcal/mol): -1531.6867181001
Atomization energy at 298.15 K (kcal/mol): -1540.6393890031
Atomization enthalpy at 298.15 K (kcal/mol): -1549.529936515
Atomization free energy at 298.15 K (kcal/mol): -1425.393596099