Molecule SMILES: CC1OC1C(=O)CCO
Rotational constants A, B, C (GHz): 4.00357, 0.73223, 0.70901
Dipole moment mu (Debye): 2.373
Isotropic polarizability alpha (Bohr^3): 73.43
HOMO energy (Hartree): -0.2512
LUMO energy (Hartree): -0.0293
HOMO-LUMO gap (Hartree): 0.2218
Electronic spatial extent r2 (Bohr^2): 1648.9169
Zero-point vibrational energy (Hartree): 0.155895
Internal energy at 0 K (Hartree): -460.153172
Internal energy at 298.15 K (Hartree): -460.143017
Enthalpy at 298.15 K (Hartree): -460.142073
Free energy at 298.15 K (Hartree): -460.189402
Heat capacity at 298.15 K (cal/mol K): 35.457
Atomization energy at 0 K (kcal/mol): -1804.7616921571
Atomization energy at 298.15 K (kcal/mol): -1815.275605452
Atomization enthalpy at 298.15 K (kcal/mol): -1825.94451347
Atomization free energy at 298.15 K (kcal/mol): -1677.729397706