Molecule SMILES: CC1C2OCC2C11CO1
Rotational constants A, B, C (GHz): 2.46559, 1.68924, 1.27097
Dipole moment mu (Debye): 0.5868
Isotropic polarizability alpha (Bohr^3): 74.52
HOMO energy (Hartree): -0.2504
LUMO energy (Hartree): 0.0595
HOMO-LUMO gap (Hartree): 0.3099
Electronic spatial extent r2 (Bohr^2): 1048.0357
Zero-point vibrational energy (Hartree): 0.158813
Internal energy at 0 K (Hartree): -422.968219
Internal energy at 298.15 K (Hartree): -422.960187
Enthalpy at 298.15 K (Hartree): -422.959242
Free energy at 298.15 K (Hartree): -423.000785
Heat capacity at 298.15 K (cal/mol K): 30.951
Atomization energy at 0 K (kcal/mol): -1825.377872843
Atomization energy at 298.15 K (kcal/mol): -1837.2246152541
Atomization enthalpy at 298.15 K (kcal/mol): -1847.892895763
Atomization free energy at 298.15 K (kcal/mol): -1696.302409088