Molecule SMILES: CC1OC2C3CC2(C3)O1
Rotational constants A, B, C (GHz): 3.86065, 1.42598, 1.34349
Dipole moment mu (Debye): 0.597
Isotropic polarizability alpha (Bohr^3): 75.47
HOMO energy (Hartree): -0.2477
LUMO energy (Hartree): 0.0792
HOMO-LUMO gap (Hartree): 0.3269
Electronic spatial extent r2 (Bohr^2): 1026.1843
Zero-point vibrational energy (Hartree): 0.160038
Internal energy at 0 K (Hartree): -422.951133
Internal energy at 298.15 K (Hartree): -422.943886
Enthalpy at 298.15 K (Hartree): -422.942942
Free energy at 298.15 K (Hartree): -422.982712
Heat capacity at 298.15 K (cal/mol K): 29.664
Atomization energy at 0 K (kcal/mol): -1814.6562540691
Atomization energy at 298.15 K (kcal/mol): -1826.9955910451
Atomization enthalpy at 298.15 K (kcal/mol): -1837.664499063
Atomization free energy at 298.15 K (kcal/mol): -1684.9614389311