Molecule SMILES: CC1CC2OC2C1
Rotational constants A, B, C (GHz): 4.27085, 2.60171, 2.37208
Dipole moment mu (Debye): 1.8531
Isotropic polarizability alpha (Bohr^3): 62.67
HOMO energy (Hartree): -0.2547
LUMO energy (Hartree): 0.0908
HOMO-LUMO gap (Hartree): 0.3455
Electronic spatial extent r2 (Bohr^2): 667.2061
Zero-point vibrational energy (Hartree): 0.14988
Internal energy at 0 K (Hartree): -309.720011
Internal energy at 298.15 K (Hartree): -309.713672
Enthalpy at 298.15 K (Hartree): -309.712728
Free energy at 298.15 K (Hartree): -309.749852
Heat capacity at 298.15 K (cal/mol K): 24.818
Atomization energy at 0 K (kcal/mol): -1613.99707363
Atomization energy at 298.15 K (kcal/mol): -1625.128455781
Atomization enthalpy at 298.15 K (kcal/mol): -1634.612626807
Atomization free energy at 298.15 K (kcal/mol): -1501.721908332