Molecule SMILES: CC1CCOC1C
Rotational constants A, B, C (GHz): 3.43052, 2.75893, 1.8779
Dipole moment mu (Debye): 1.3727
Isotropic polarizability alpha (Bohr^3): 66.68
HOMO energy (Hartree): -0.242
LUMO energy (Hartree): 0.0788
HOMO-LUMO gap (Hartree): 0.3208
Electronic spatial extent r2 (Bohr^2): 765.9276
Zero-point vibrational energy (Hartree): 0.172358
Internal energy at 0 K (Hartree): -310.935212
Internal energy at 298.15 K (Hartree): -310.927583
Enthalpy at 298.15 K (Hartree): -310.926639
Free energy at 298.15 K (Hartree): -310.967122
Heat capacity at 298.15 K (cal/mol K): 28.162
Atomization energy at 0 K (kcal/mol): -1748.695018025
Atomization energy at 298.15 K (kcal/mol): -1760.7940190541
Atomization enthalpy at 298.15 K (kcal/mol): -1771.46418209
Atomization free energy at 298.15 K (kcal/mol): -1624.3472070761