Molecule SMILES: CC(C)(O)C1OCC1=O
Rotational constants A, B, C (GHz): 2.46974, 1.42115, 1.14766
Dipole moment mu (Debye): 1.5679
Isotropic polarizability alpha (Bohr^3): 71.75
HOMO energy (Hartree): -0.2588
LUMO energy (Hartree): -0.0414
HOMO-LUMO gap (Hartree): 0.2174
Electronic spatial extent r2 (Bohr^2): 1138.535
Zero-point vibrational energy (Hartree): 0.155659
Internal energy at 0 K (Hartree): -460.162871
Internal energy at 298.15 K (Hartree): -460.153258
Enthalpy at 298.15 K (Hartree): -460.152314
Free energy at 298.15 K (Hartree): -460.197095
Heat capacity at 298.15 K (cal/mol K): 35.659
Atomization energy at 0 K (kcal/mol): -1810.8479019481
Atomization energy at 298.15 K (kcal/mol): -1821.701925121
Atomization enthalpy at 298.15 K (kcal/mol): -1832.370833139
Atomization free energy at 298.15 K (kcal/mol): -1682.5568244431