Molecule SMILES: OC1COC(C1)C1CC1
Rotational constants A, B, C (GHz): 3.99942, 1.02941, 0.97928
Dipole moment mu (Debye): 1.173
Isotropic polarizability alpha (Bohr^3): 77.67
HOMO energy (Hartree): -0.2486
LUMO energy (Hartree): 0.0727
HOMO-LUMO gap (Hartree): 0.3213
Electronic spatial extent r2 (Bohr^2): 1291.46
Zero-point vibrational energy (Hartree): 0.183429
Internal energy at 0 K (Hartree): -424.214738
Internal energy at 298.15 K (Hartree): -424.206017
Enthalpy at 298.15 K (Hartree): -424.205073
Free energy at 298.15 K (Hartree): -424.248627
Heat capacity at 298.15 K (cal/mol K): 33.352
Atomization energy at 0 K (kcal/mol): -1979.7281441001
Atomization energy at 298.15 K (kcal/mol): -1992.919638298
Atomization enthalpy at 298.15 K (kcal/mol): -2004.7745383261
Atomization free energy at 298.15 K (kcal/mol): -1838.11191298