Molecule SMILES: CC(=O)C1OCC1O
Rotational constants A, B, C (GHz): 3.19934, 1.87403, 1.37896
Dipole moment mu (Debye): 2.2103
Isotropic polarizability alpha (Bohr^3): 60.82
HOMO energy (Hartree): -0.2452
LUMO energy (Hartree): -0.0394
HOMO-LUMO gap (Hartree): 0.2059
Electronic spatial extent r2 (Bohr^2): 912.3143
Zero-point vibrational energy (Hartree): 0.129018
Internal energy at 0 K (Hartree): -420.868842
Internal energy at 298.15 K (Hartree): -420.86079
Enthalpy at 298.15 K (Hartree): -420.859846
Free energy at 298.15 K (Hartree): -420.901893
Heat capacity at 298.15 K (cal/mol K): 28.856
Atomization energy at 0 K (kcal/mol): -1530.532729049
Atomization energy at 298.15 K (kcal/mol): -1539.7000080301
Atomization enthalpy at 298.15 K (kcal/mol): -1548.590555542
Atomization free energy at 298.15 K (kcal/mol): -1424.003663664