Molecule SMILES: CC1CC11COCO1
Rotational constants A, B, C (GHz): 4.27259, 1.5612, 1.36618
Dipole moment mu (Debye): 1.3725
Isotropic polarizability alpha (Bohr^3): 67.84
HOMO energy (Hartree): -0.242
LUMO energy (Hartree): 0.0863
HOMO-LUMO gap (Hartree): 0.3283
Electronic spatial extent r2 (Bohr^2): 960.0355
Zero-point vibrational energy (Hartree): 0.153831
Internal energy at 0 K (Hartree): -384.923596
Internal energy at 298.15 K (Hartree): -384.915801
Enthalpy at 298.15 K (Hartree): -384.914856
Free energy at 298.15 K (Hartree): -384.956275
Heat capacity at 298.15 K (cal/mol K): 28.733
Atomization energy at 0 K (kcal/mol): -1701.224589684
Atomization energy at 298.15 K (kcal/mol): -1712.330871475
Atomization enthalpy at 298.15 K (kcal/mol): -1722.406783488
Atomization free energy at 298.15 K (kcal/mol): -1581.3471528511