Molecule SMILES: CC(C)C1(COC1)C
Rotational constants A, B, C (GHz): 3.04565, 1.49996, 1.41362
Dipole moment mu (Debye): 1.9407
Isotropic polarizability alpha (Bohr^3): 77.01
HOMO energy (Hartree): -0.2421
LUMO energy (Hartree): 0.066
HOMO-LUMO gap (Hartree): 0.3082
Electronic spatial extent r2 (Bohr^2): 1047.7314
Zero-point vibrational energy (Hartree): 0.198859
Internal energy at 0 K (Hartree): -350.192933
Internal energy at 298.15 K (Hartree): -350.183602
Enthalpy at 298.15 K (Hartree): -350.182658
Free energy at 298.15 K (Hartree): -350.226636
Heat capacity at 298.15 K (cal/mol K): 34.769
Atomization energy at 0 K (kcal/mol): -2006.226594152
Atomization energy at 298.15 K (kcal/mol): -2019.9238606041
Atomization enthalpy at 298.15 K (kcal/mol): -2032.372384146
Atomization free energy at 298.15 K (kcal/mol): -1860.505826663