Molecule SMILES: CC(C)C1C2OC1C2=O
Rotational constants A, B, C (GHz): 3.57582, 1.02188, 0.9714
Dipole moment mu (Debye): 3.0428
Isotropic polarizability alpha (Bohr^3): 76.36
HOMO energy (Hartree): -0.2576
LUMO energy (Hartree): -0.0118
HOMO-LUMO gap (Hartree): 0.2458
Electronic spatial extent r2 (Bohr^2): 1298.4329
Zero-point vibrational energy (Hartree): 0.157098
Internal energy at 0 K (Hartree): -422.97039
Internal energy at 298.15 K (Hartree): -422.961553
Enthalpy at 298.15 K (Hartree): -422.960609
Free energy at 298.15 K (Hartree): -423.004036
Heat capacity at 298.15 K (cal/mol K): 33.159
Atomization energy at 0 K (kcal/mol): -1826.7401948821
Atomization energy at 298.15 K (kcal/mol): -1838.081792548
Atomization enthalpy at 298.15 K (kcal/mol): -1848.750700566
Atomization free energy at 298.15 K (kcal/mol): -1698.342440847