Molecule SMILES: CC1(CCO)COC1=O
Rotational constants A, B, C (GHz): 2.54737, 1.06613, 0.97588
Dipole moment mu (Debye): 3.2203
Isotropic polarizability alpha (Bohr^3): 71.07
HOMO energy (Hartree): -0.2669
LUMO energy (Hartree): 0.0109
HOMO-LUMO gap (Hartree): 0.2778
Electronic spatial extent r2 (Bohr^2): 1306.1824
Zero-point vibrational energy (Hartree): 0.157849
Internal energy at 0 K (Hartree): -460.185272
Internal energy at 298.15 K (Hartree): -460.175586
Enthalpy at 298.15 K (Hartree): -460.174642
Free energy at 298.15 K (Hartree): -460.22025
Heat capacity at 298.15 K (cal/mol K): 34.464
Atomization energy at 0 K (kcal/mol): -1824.9047310571
Atomization energy at 298.15 K (kcal/mol): -1835.712946073
Atomization enthalpy at 298.15 K (kcal/mol): -1846.3818540911
Atomization free energy at 298.15 K (kcal/mol): -1697.0867953381