Molecule SMILES: CC1(CCO)OCC1=O
Rotational constants A, B, C (GHz): 2.77527, 0.95087, 0.9359
Dipole moment mu (Debye): 1.3924
Isotropic polarizability alpha (Bohr^3): 72.34
HOMO energy (Hartree): -0.2512
LUMO energy (Hartree): -0.032
HOMO-LUMO gap (Hartree): 0.2192
Electronic spatial extent r2 (Bohr^2): 1366.2172
Zero-point vibrational energy (Hartree): 0.156091
Internal energy at 0 K (Hartree): -460.15649
Internal energy at 298.15 K (Hartree): -460.146522
Enthalpy at 298.15 K (Hartree): -460.145578
Free energy at 298.15 K (Hartree): -460.191924
Heat capacity at 298.15 K (cal/mol K): 35.375
Atomization energy at 0 K (kcal/mol): -1806.8437670191
Atomization energy at 298.15 K (kcal/mol): -1817.475024497
Atomization enthalpy at 298.15 K (kcal/mol): -1828.1439325151
Atomization free energy at 298.15 K (kcal/mol): -1679.311975404