Molecule SMILES: CC1CC1C1CCOC1
Rotational constants A, B, C (GHz): 3.38975, 0.96569, 0.8342
Dipole moment mu (Debye): 1.8246
Isotropic polarizability alpha (Bohr^3): 85.66
HOMO energy (Hartree): -0.2376
LUMO energy (Hartree): 0.0802
HOMO-LUMO gap (Hartree): 0.3178
Electronic spatial extent r2 (Bohr^2): 1465.2767
Zero-point vibrational energy (Hartree): 0.206733
Internal energy at 0 K (Hartree): -388.285526
Internal energy at 298.15 K (Hartree): -388.276131
Enthalpy at 298.15 K (Hartree): -388.275187
Free energy at 298.15 K (Hartree): -388.320823
Heat capacity at 298.15 K (cal/mol K): 34.763
Atomization energy at 0 K (kcal/mol): -2160.4814840411
Atomization energy at 298.15 K (kcal/mol): -2175.0277701701
Atomization enthalpy at 298.15 K (kcal/mol): -2188.068662208
Atomization free energy at 298.15 K (kcal/mol): -2006.6338474931