Molecule SMILES: CCCOCC1(CC1)C
Rotational constants A, B, C (GHz): 4.36268, 0.61385, 0.59253
Dipole moment mu (Debye): 0.7877
Isotropic polarizability alpha (Bohr^3): 91.11
HOMO energy (Hartree): -0.2488
LUMO energy (Hartree): 0.0856
HOMO-LUMO gap (Hartree): 0.3344
Electronic spatial extent r2 (Bohr^2): 2048.0725
Zero-point vibrational energy (Hartree): 0.226793
Internal energy at 0 K (Hartree): -389.481481
Internal energy at 298.15 K (Hartree): -389.470406
Enthalpy at 298.15 K (Hartree): -389.469462
Free energy at 298.15 K (Hartree): -389.518485
Heat capacity at 298.15 K (cal/mol K): 40.069
Atomization energy at 0 K (kcal/mol): -2283.102390222
Atomization energy at 298.15 K (kcal/mol): -2298.3715667191
Atomization enthalpy at 298.15 K (kcal/mol): -2312.598450767
Atomization free energy at 298.15 K (kcal/mol): -2116.954949765