Molecule SMILES: CCC1OC(C)OC1=O
Rotational constants A, B, C (GHz): 2.28764, 1.3746, 0.92495
Dipole moment mu (Debye): 2.9743
Isotropic polarizability alpha (Bohr^3): 72.32
HOMO energy (Hartree): -0.2675
LUMO energy (Hartree): 0.0064
HOMO-LUMO gap (Hartree): 0.2739
Electronic spatial extent r2 (Bohr^2): 1297.3834
Zero-point vibrational energy (Hartree): 0.158039
Internal energy at 0 K (Hartree): -460.220938
Internal energy at 298.15 K (Hartree): -460.211765
Enthalpy at 298.15 K (Hartree): -460.21082
Free energy at 298.15 K (Hartree): -460.255355
Heat capacity at 298.15 K (cal/mol K): 33.222
Atomization energy at 0 K (kcal/mol): -1847.2854670511
Atomization energy at 298.15 K (kcal/mol): -1858.4155941841
Atomization enthalpy at 298.15 K (kcal/mol): -1869.0838746931
Atomization free energy at 298.15 K (kcal/mol): -1719.1154987831