Molecule SMILES: C1CC1C1CCCOC1
Rotational constants A, B, C (GHz): 3.59952, 1.00465, 0.84313
Dipole moment mu (Debye): 1.3528
Isotropic polarizability alpha (Bohr^3): 85.8
HOMO energy (Hartree): -0.239
LUMO energy (Hartree): 0.0921
HOMO-LUMO gap (Hartree): 0.3311
Electronic spatial extent r2 (Bohr^2): 1433.1133
Zero-point vibrational energy (Hartree): 0.208077
Internal energy at 0 K (Hartree): -388.290191
Internal energy at 298.15 K (Hartree): -388.281637
Enthalpy at 298.15 K (Hartree): -388.280693
Free energy at 298.15 K (Hartree): -388.323557
Heat capacity at 298.15 K (cal/mol K): 33.681
Atomization energy at 0 K (kcal/mol): -2163.4088135261
Atomization energy at 298.15 K (kcal/mol): -2178.4828347241
Atomization enthalpy at 298.15 K (kcal/mol): -2191.523726762
Atomization free energy at 298.15 K (kcal/mol): -2008.3494570991