Molecule SMILES: CCC(C)(C)C1CCO1
Rotational constants A, B, C (GHz): 2.82959, 1.07997, 0.97511
Dipole moment mu (Debye): 1.4649
Isotropic polarizability alpha (Bohr^3): 88.4
HOMO energy (Hartree): -0.2403
LUMO energy (Hartree): 0.0765
HOMO-LUMO gap (Hartree): 0.3167
Electronic spatial extent r2 (Bohr^2): 1394.2985
Zero-point vibrational energy (Hartree): 0.227257
Internal energy at 0 K (Hartree): -389.483774
Internal energy at 298.15 K (Hartree): -389.473076
Enthalpy at 298.15 K (Hartree): -389.472132
Free energy at 298.15 K (Hartree): -389.519448
Heat capacity at 298.15 K (cal/mol K): 39.835
Atomization energy at 0 K (kcal/mol): -2284.541268359
Atomization energy at 298.15 K (kcal/mol): -2300.0470157491
Atomization enthalpy at 298.15 K (kcal/mol): -2314.273899797
Atomization free energy at 298.15 K (kcal/mol): -2117.5592409321