Molecule SMILES: CCOCC1(CCC1)C
Rotational constants A, B, C (GHz): 3.1849, 0.82432, 0.77433
Dipole moment mu (Debye): 0.8714
Isotropic polarizability alpha (Bohr^3): 90.26
HOMO energy (Hartree): -0.2498
LUMO energy (Hartree): 0.0817
HOMO-LUMO gap (Hartree): 0.3315
Electronic spatial extent r2 (Bohr^2): 1666.9633
Zero-point vibrational energy (Hartree): 0.22725
Internal energy at 0 K (Hartree): -389.483575
Internal energy at 298.15 K (Hartree): -389.472888
Enthalpy at 298.15 K (Hartree): -389.471943
Free energy at 298.15 K (Hartree): -389.519839
Heat capacity at 298.15 K (cal/mol K): 39.23
Atomization energy at 0 K (kcal/mol): -2284.416394068
Atomization energy at 298.15 K (kcal/mol): -2299.929044057
Atomization enthalpy at 298.15 K (kcal/mol): -2314.155300596
Atomization free energy at 298.15 K (kcal/mol): -2117.804596951