Molecule SMILES: CCOC1CCC1(C)C
Rotational constants A, B, C (GHz): 2.75144, 0.95809, 0.86739
Dipole moment mu (Debye): 0.8644
Isotropic polarizability alpha (Bohr^3): 90.1
HOMO energy (Hartree): -0.2413
LUMO energy (Hartree): 0.0866
HOMO-LUMO gap (Hartree): 0.3279
Electronic spatial extent r2 (Bohr^2): 1540.8089
Zero-point vibrational energy (Hartree): 0.226622
Internal energy at 0 K (Hartree): -389.489298
Internal energy at 298.15 K (Hartree): -389.478488
Enthalpy at 298.15 K (Hartree): -389.477544
Free energy at 298.15 K (Hartree): -389.525217
Heat capacity at 298.15 K (cal/mol K): 40.122
Atomization energy at 0 K (kcal/mol): -2288.0076280751
Atomization energy at 298.15 K (kcal/mol): -2303.4430944571
Atomization enthalpy at 298.15 K (kcal/mol): -2317.669978505
Atomization free energy at 298.15 K (kcal/mol): -2121.179340353