Molecule SMILES: CC1COC(C1)C1CC1
Rotational constants A, B, C (GHz): 3.85218, 0.98574, 0.91827
Dipole moment mu (Debye): 1.4698
Isotropic polarizability alpha (Bohr^3): 85.6
HOMO energy (Hartree): -0.2449
LUMO energy (Hartree): 0.085
HOMO-LUMO gap (Hartree): 0.3299
Electronic spatial extent r2 (Bohr^2): 1406.0089
Zero-point vibrational energy (Hartree): 0.206885
Internal energy at 0 K (Hartree): -388.290589
Internal energy at 298.15 K (Hartree): -388.281465
Enthalpy at 298.15 K (Hartree): -388.280521
Free energy at 298.15 K (Hartree): -388.325572
Heat capacity at 298.15 K (cal/mol K): 34.694
Atomization energy at 0 K (kcal/mol): -2163.6585621081
Atomization energy at 298.15 K (kcal/mol): -2178.3749031761
Atomization enthalpy at 298.15 K (kcal/mol): -2191.415795214
Atomization free energy at 298.15 K (kcal/mol): -2009.613887734