Molecule SMILES: CCC1(C)COC1C
Rotational constants A, B, C (GHz): 2.75292, 1.543, 1.43897
Dipole moment mu (Debye): 1.7676
Isotropic polarizability alpha (Bohr^3): 77.68
HOMO energy (Hartree): -0.2392
LUMO energy (Hartree): 0.0762
HOMO-LUMO gap (Hartree): 0.3154
Electronic spatial extent r2 (Bohr^2): 1060.2786
Zero-point vibrational energy (Hartree): 0.198686
Internal energy at 0 K (Hartree): -350.199407
Internal energy at 298.15 K (Hartree): -350.189939
Enthalpy at 298.15 K (Hartree): -350.188995
Free energy at 298.15 K (Hartree): -350.233272
Heat capacity at 298.15 K (cal/mol K): 35.031
Atomization energy at 0 K (kcal/mol): -2010.2890874181
Atomization energy at 298.15 K (kcal/mol): -2023.9003851371
Atomization enthalpy at 298.15 K (kcal/mol): -2036.348908679
Atomization free energy at 298.15 K (kcal/mol): -1864.6699763871