Molecule SMILES: CC1COC2(CC2)C1O
Rotational constants A, B, C (GHz): 2.91293, 1.37251, 1.11207
Dipole moment mu (Debye): 2.4507
Isotropic polarizability alpha (Bohr^3): 78.88
HOMO energy (Hartree): -0.2239
LUMO energy (Hartree): 0.0617
HOMO-LUMO gap (Hartree): 0.2857
Electronic spatial extent r2 (Bohr^2): 1176.7745
Zero-point vibrational energy (Hartree): 0.182218
Internal energy at 0 K (Hartree): -424.215708
Internal energy at 298.15 K (Hartree): -424.206761
Enthalpy at 298.15 K (Hartree): -424.205817
Free energy at 298.15 K (Hartree): -424.24943
Heat capacity at 298.15 K (cal/mol K): 34.775
Atomization energy at 0 K (kcal/mol): -1980.3368278301
Atomization energy at 298.15 K (kcal/mol): -1993.386504994
Atomization enthalpy at 298.15 K (kcal/mol): -2005.241405022
Atomization free energy at 298.15 K (kcal/mol): -1838.615802707