Molecule SMILES: CC1CCC2OC12
Rotational constants A, B, C (GHz): 4.42189, 2.70728, 2.02436
Dipole moment mu (Debye): 1.8105
Isotropic polarizability alpha (Bohr^3): 62.96
HOMO energy (Hartree): -0.2549
LUMO energy (Hartree): 0.0908
HOMO-LUMO gap (Hartree): 0.3457
Electronic spatial extent r2 (Bohr^2): 695.0225
Zero-point vibrational energy (Hartree): 0.14981
Internal energy at 0 K (Hartree): -309.721434
Internal energy at 298.15 K (Hartree): -309.715012
Enthalpy at 298.15 K (Hartree): -309.714068
Free energy at 298.15 K (Hartree): -309.75144
Heat capacity at 298.15 K (cal/mol K): 24.921
Atomization energy at 0 K (kcal/mol): -1614.890018937
Atomization energy at 298.15 K (kcal/mol): -1625.9693178411
Atomization enthalpy at 298.15 K (kcal/mol): -1635.453488867
Atomization free energy at 298.15 K (kcal/mol): -1502.718392624