Molecule SMILES: CC1OCC(O)C1=O
Rotational constants A, B, C (GHz): 3.07366, 2.01154, 1.38835
Dipole moment mu (Debye): 1.0635
Isotropic polarizability alpha (Bohr^3): 60.45
HOMO energy (Hartree): -0.2579
LUMO energy (Hartree): -0.04
HOMO-LUMO gap (Hartree): 0.2179
Electronic spatial extent r2 (Bohr^2): 893.7481
Zero-point vibrational energy (Hartree): 0.129571
Internal energy at 0 K (Hartree): -420.894075
Internal energy at 298.15 K (Hartree): -420.886229
Enthalpy at 298.15 K (Hartree): -420.885285
Free energy at 298.15 K (Hartree): -420.92633
Heat capacity at 298.15 K (cal/mol K): 28.791
Atomization energy at 0 K (kcal/mol): -1546.3666636461
Atomization energy at 298.15 K (kcal/mol): -1555.6632094811
Atomization enthalpy at 298.15 K (kcal/mol): -1564.553756993
Atomization free energy at 298.15 K (kcal/mol): -1439.3381010971