Molecule SMILES: CC(C)C1OCOC1=O
Rotational constants A, B, C (GHz): 2.41408, 1.49089, 1.00623
Dipole moment mu (Debye): 2.7574
Isotropic polarizability alpha (Bohr^3): 71.28
HOMO energy (Hartree): -0.2697
LUMO energy (Hartree): 0.0012
HOMO-LUMO gap (Hartree): 0.2709
Electronic spatial extent r2 (Bohr^2): 1198.3009
Zero-point vibrational energy (Hartree): 0.158536
Internal energy at 0 K (Hartree): -460.208737
Internal energy at 298.15 K (Hartree): -460.199615
Enthalpy at 298.15 K (Hartree): -460.198671
Free energy at 298.15 K (Hartree): -460.243087
Heat capacity at 298.15 K (cal/mol K): 32.949
Atomization energy at 0 K (kcal/mol): -1839.6292297421
Atomization energy at 298.15 K (kcal/mol): -1850.791359834
Atomization enthalpy at 298.15 K (kcal/mol): -1861.460267852
Atomization free energy at 298.15 K (kcal/mol): -1711.417218371