Molecule SMILES: CC(C)(C1CCCC1)O
Rotational constants A, B, C (GHz): 2.76821, 1.09724, 0.98209
Dipole moment mu (Debye): 1.4507
Isotropic polarizability alpha (Bohr^3): 87.8
HOMO energy (Hartree): -0.256
LUMO energy (Hartree): 0.0689
HOMO-LUMO gap (Hartree): 0.3249
Electronic spatial extent r2 (Bohr^2): 1375.3461
Zero-point vibrational energy (Hartree): 0.228839
Internal energy at 0 K (Hartree): -389.515805
Internal energy at 298.15 K (Hartree): -389.505562
Enthalpy at 298.15 K (Hartree): -389.504617
Free energy at 298.15 K (Hartree): -389.550992
Heat capacity at 298.15 K (cal/mol K): 39.46
Atomization energy at 0 K (kcal/mol): -2304.6410091381
Atomization energy at 298.15 K (kcal/mol): -2320.432273123
Atomization enthalpy at 298.15 K (kcal/mol): -2334.658529662
Atomization free energy at 298.15 K (kcal/mol): -2137.353384828